From ca13fc63b119cc4184769e01d8511f269423b8c0 Mon Sep 17 00:00:00 2001 From: Reno <25192197+singularitti@users.noreply.github.com> Date: Fri, 11 Jun 2021 04:11:01 -0400 Subject: [PATCH 01/10] Remove tests --- test/Collections.jl | 201 ------- test/Find.jl | 103 ---- test/LinearFitting.jl | 82 --- test/NonlinearFitting.jl | 1177 -------------------------------------- test/data/mgo-sety1.dat | 136 ----- test/data/test01a.dat | 108 ---- test/data/w2k-lda-k.dat | 104 ---- test/data/w2k-lda-li.dat | 107 ---- test/data/w2k-lda-na.dat | 65 --- test/runtests.jl | 5 +- 10 files changed, 1 insertion(+), 2087 deletions(-) delete mode 100644 test/Collections.jl delete mode 100644 test/Find.jl delete mode 100644 test/LinearFitting.jl delete mode 100644 test/NonlinearFitting.jl delete mode 100644 test/data/mgo-sety1.dat delete mode 100644 test/data/test01a.dat delete mode 100644 test/data/w2k-lda-k.dat delete mode 100644 test/data/w2k-lda-li.dat delete mode 100644 test/data/w2k-lda-na.dat diff --git a/test/Collections.jl b/test/Collections.jl deleted file mode 100644 index 6ec6091..0000000 --- a/test/Collections.jl +++ /dev/null @@ -1,201 +0,0 @@ -module Collections - -using Test - -using Unitful -using EquationsOfState.Collections - -@testset "Test EOS promotion" begin - @test typeof(Murnaghan(1, 2, 3.0, 0)) === Murnaghan{Float64} - @test typeof(BirchMurnaghan2nd(1, 2.0, 0)) === BirchMurnaghan2nd{Float64} - @test typeof(BirchMurnaghan3rd(1, 2, 3.0, 0)) === BirchMurnaghan3rd{Float64} - @test typeof(BirchMurnaghan4th(1, 2.0, 3, 4, 0)) === BirchMurnaghan4th{Float64} - @test typeof(PoirierTarantola2nd(1, 2.0, 0)) === PoirierTarantola2nd{Float64} - @test typeof(PoirierTarantola3rd(1, 2, 3.0, 0)) === PoirierTarantola3rd{Float64} - @test typeof(PoirierTarantola4th(1, 2, 3, 4, 0)) === PoirierTarantola4th{Int} - @test typeof(Vinet(1, 2, 3.0, 0)) === Vinet{Float64} - @test typeof(AntonSchmidt(1, 2, 3.0, 0)) === AntonSchmidt{Float64} - @test typeof(BreenanStacey(1, 2, 3.0, 0)) === BreenanStacey{Float64} - @test Murnaghan(1, Int32(2), Int8(3), 0) === Murnaghan{Int}(1, 2, 3, 0) - @test Murnaghan(1, 2 // 1, Int8(3), 0) === - Murnaghan{Rational{Int}}(1 // 1, 2 // 1, 3 // 1, 0 // 1) - @test BirchMurnaghan2nd(1, Int32(2), 0) === BirchMurnaghan2nd{Int}(1, 2, 0) - @test BirchMurnaghan2nd(1 // 1, Int32(2), 0) === - BirchMurnaghan2nd{Rational{Int}}(1 // 1, 2 // 1, 0 // 1) - @test BirchMurnaghan3rd(Int8(1), 2, 4, 0) === BirchMurnaghan3rd{Int}(1, 2, 4, 0) - @test BirchMurnaghan3rd(Int8(1), 2 // 1, 4, 0) === - BirchMurnaghan3rd{Rational{Int}}(1 // 1, 2 // 1, 4 // 1, 0 // 1) - @test BirchMurnaghan4th(Int8(1), 2, 4, Int16(5), 6) === - BirchMurnaghan4th{Int}(1, 2, 4, 5, 6) - @test BirchMurnaghan4th(Int8(1), 2 // 1, 4, Int16(5), 6) === - BirchMurnaghan4th{Rational{Int}}(1 // 1, 2 // 1, 4 // 1, 5 // 1, 6 // 1) - @test Murnaghan{Float32}(Int(1), 2 // 1, Int8(3), Float64(4)) === - Murnaghan(Float32(1.0), Float32(2.0), Float32(3.0), Float32(4.0)) - @test Murnaghan{BigFloat}(Int(1), 2 // 1, Int8(3), Float64(4)) == - Murnaghan(BigFloat(1.0), BigFloat(2.0), BigFloat(3.0), BigFloat(4.0)) - @test BirchMurnaghan4th(Int8(1), 2 // 1, big(4), Int16(5), 6) == - BirchMurnaghan4th{Rational{BigInt}}(1 // 1, 2 // 1, 4 // 1, 5 // 1, 6 // 1) - @test BirchMurnaghan4th(Int8(1), 2 // 1, big(4.0), Int16(5), 6) == - BirchMurnaghan4th{BigFloat}(1.0, 2.0, 4.0, 5.0, 6.0) - @test BirchMurnaghan4th(Int8(1), 2 // 1, big(4), Int16(5), 6.0) == - BirchMurnaghan4th{BigFloat}(1.0, 2.0, 4.0, 5.0, 6.0) - @test PoirierTarantola2nd(Int8(1), 2, 3) === PoirierTarantola2nd{Int}(1, 2, 3) - @test PoirierTarantola2nd(Int8(1), 2 // 1, 3) === - PoirierTarantola2nd{Rational{Int}}(1 // 1, 2 // 1, 3 // 1) - @test PoirierTarantola3rd(Int8(1), 2, 3, Int16(4)) === - PoirierTarantola3rd{Int}(1, 2, 3, 4) - @test PoirierTarantola3rd(Int8(1), 2 // 1, 3 // 1, Int16(4)) === - PoirierTarantola3rd{Rational{Int}}(1 // 1, 2 // 1, 3 // 1, 4 // 1) - @test PoirierTarantola4th(Int8(1), 2, 3, Int16(4), 5) === - PoirierTarantola4th{Int}(1, 2, 3, 4, 5) - @test PoirierTarantola4th(Int8(1), 2 // 1, 3, Int16(4), 5) === - PoirierTarantola4th{Rational{Int}}(1 // 1, 2 // 1, 3 // 1, 4 // 1, 5 // 1) - @test Vinet(Int8(1), 2, 3, Int16(4)) === Vinet{Int}(1, 2, 3, 4) - @test Vinet(Int8(1), 2 // 1, 3, Int16(4)) === - Vinet{Rational{Int}}(1 // 1, 2 // 1, 3 // 1, 4 // 1) - @test AntonSchmidt(Int8(1), 2, 3, 0) === AntonSchmidt{Int}(1, 2, 3, 0) - @test AntonSchmidt(Int8(1), 2 // 1, 3, 0) === - AntonSchmidt{Rational{Int}}(1 // 1, 2 // 1, 3 // 1, 0 // 1) - @test BreenanStacey(1, 2, 3, 0) === BreenanStacey{Int}(1, 2, 3, 0) - @test BreenanStacey(1, 2, 3 // 1, 0) === - BreenanStacey{Rational{Int}}(1 // 1, 2 // 1, 3 // 1, 0 // 1) - @test typeof(Murnaghan(1 * u"angstrom^3", 2 * u"eV/angstrom^3", 3.0, 4 * u"eV")) === - Murnaghan{Quantity{Float64}} - @test typeof(Murnaghan(1 * u"angstrom^3", 2 * u"eV/angstrom^3", 3 // 2, 4 * u"eV")) === - Murnaghan{Quantity{Rational{Int}}} - @test typeof(BirchMurnaghan2nd( - 1 * u"angstrom^3", - 2 * u"eV/angstrom^3", - 3.0 * u"eV", - )) === BirchMurnaghan2nd{Quantity{Float64}} - @test typeof(BirchMurnaghan2nd( - 1 * u"angstrom^3", - 2 * u"eV/angstrom^3", - 3 // 1 * u"eV", - )) === BirchMurnaghan2nd{Quantity{Rational{Int}}} - @test typeof(BirchMurnaghan3rd(1 * u"angstrom^3", 2 * u"GPa", 4.0, 3 * u"eV")) === - BirchMurnaghan3rd{Quantity{Float64}} - @test typeof(BirchMurnaghan3rd(1 * u"angstrom^3", 2 * u"GPa", 4 // 1, 3 * u"eV")) === - BirchMurnaghan3rd{Quantity{Rational{Int}}} - @test typeof(BirchMurnaghan4th( - 1 * u"nm^3", - 2 * u"GPa", - 3.0, - 4 * u"1/GPa", - 5 * u"eV", - )) === BirchMurnaghan4th{Quantity{Float64}} - @test typeof(BirchMurnaghan4th( - 1 * u"nm^3", - 2 * u"GPa", - 3 // 1, - 4 * u"1/GPa", - 5 * u"eV", - )) === BirchMurnaghan4th{Quantity{Rational{Int}}} - @test typeof(PoirierTarantola2nd(1 * u"nm^3", 2 * u"GPa", 3.0 * u"eV")) === - PoirierTarantola2nd{Quantity{Float64}} - @test typeof(PoirierTarantola2nd(1 * u"nm^3", 2 * u"GPa", 3 // 1 * u"eV")) === - PoirierTarantola2nd{Quantity{Rational{Int}}} - @test typeof(PoirierTarantola3rd(1 * u"nm^3", 2 * u"GPa", 3, 4.0 * u"eV")) === - PoirierTarantola3rd{Quantity{Float64}} - @test typeof(PoirierTarantola3rd(1 * u"nm^3", 2 * u"GPa", 3, 4 // 1 * u"eV")) === - PoirierTarantola3rd{Quantity{Rational{Int}}} - @test typeof(PoirierTarantola4th( - 1 * u"nm^3", - 2 * u"GPa", - 3, - 4 * u"1/GPa", - 5.0 * u"eV", - )) === PoirierTarantola4th{Quantity{Float64}} - @test typeof(PoirierTarantola4th( - 1 * u"nm^3", - 2 * u"GPa", - 3, - 4 * u"1/GPa", - 5 // 1 * u"eV", - )) === PoirierTarantola4th{Quantity{Rational{Int}}} - @test typeof(Vinet(1 * u"nm^3", 2 * u"GPa", 3, 4.0 * u"eV")) === - Vinet{Quantity{Float64}} - @test typeof(Vinet(1 * u"nm^3", 2 * u"GPa", 3, 4 // 1 * u"eV")) === - Vinet{Quantity{Rational{Int}}} - @test typeof(AntonSchmidt(1 * u"nm^3", 2 * u"GPa", 3.0, 0 * u"eV")) === - AntonSchmidt{Quantity{Float64}} - @test typeof(AntonSchmidt(1 * u"nm^3", 2 * u"GPa", 3 // 1, 0 * u"eV")) === - AntonSchmidt{Quantity{Rational{Int}}} - @test typeof(BreenanStacey(1 * u"nm^3", 2 * u"GPa", 3.0, 0 * u"eV")) === - BreenanStacey{Quantity{Float64}} - @test typeof(BreenanStacey(1 * u"nm^3", 2 * u"GPa", 3 // 1, 0 * u"eV")) === - BreenanStacey{Quantity{Rational{Int}}} - @test BirchMurnaghan3rd(1 * u"angstrom^3", 2 * u"GPa", 4 // 1, 3 * u"eV").b′0 isa - DimensionlessQuantity -end - -@testset "Test default EOS parameter `e0` and promotion" begin - @test Murnaghan(1, 2, 3.0) === Murnaghan(1.0, 2.0, 3.0, 0.0) - @test BirchMurnaghan2nd(1, 2.0) === BirchMurnaghan2nd(1.0, 2.0, 0.0) - @test BirchMurnaghan3rd(1, 2, 3.0) === BirchMurnaghan3rd(1.0, 2.0, 3.0, 0.0) - @test BirchMurnaghan4th(1, 2.0, 3, 4) === BirchMurnaghan4th(1.0, 2.0, 3.0, 4.0, 0.0) - @test Vinet(1, 2, 3.0) === Vinet(1.0, 2.0, 3.0, 0.0) - @test PoirierTarantola2nd(1, 2.0) === PoirierTarantola2nd(1.0, 2.0, 0.0) - @test PoirierTarantola3rd(1, 2, 3.0) === PoirierTarantola3rd(1.0, 2.0, 3.0, 0.0) - @test PoirierTarantola4th(1, 2, 3, 4) === PoirierTarantola4th(1, 2, 3, 4, 0) - @test AntonSchmidt(1, 2, 3.0) === AntonSchmidt(1.0, 2.0, 3.0, 0.0) - @test BreenanStacey(1, 2, 3.0) === BreenanStacey(1.0, 2.0, 3.0, 0.0) - @test typeof(Murnaghan(1 * u"angstrom^3", 2 * u"eV/angstrom^3", 3)) === - Murnaghan{Quantity{Int}} - @test typeof(Murnaghan(1 * u"angstrom^3", 2 * u"eV/angstrom^3", 3.0)) === - Murnaghan{Quantity{Float64}} - @test typeof(BirchMurnaghan2nd(1 * u"nm^3", 2 * u"GPa")) === - BirchMurnaghan2nd{Quantity{Int}} - @test typeof(BirchMurnaghan2nd(1 * u"nm^3", 2.0 * u"GPa")) === - BirchMurnaghan2nd{Quantity{Float64}} - @test typeof(BirchMurnaghan3rd(1 * u"nm^3", 2 * u"GPa", 4)) === - BirchMurnaghan3rd{Quantity{Int}} - @test typeof(BirchMurnaghan3rd(1 * u"nm^3", 2 * u"GPa", 4.0)) === - BirchMurnaghan3rd{Quantity{Float64}} - @test typeof(BirchMurnaghan4th(1 * u"nm^3", 2 * u"GPa", 3, 4 * u"1/GPa")) === - BirchMurnaghan4th{Quantity{Int}} - @test typeof(BirchMurnaghan4th(1 * u"nm^3", 2 * u"GPa", 3, 4.0 * u"1/GPa")) === - BirchMurnaghan4th{Quantity{Float64}} - @test typeof(PoirierTarantola2nd(1 * u"nm^3", 2 * u"GPa")) === - PoirierTarantola2nd{Quantity{Int}} - @test typeof(PoirierTarantola2nd(1 * u"nm^3", 2.0 * u"GPa")) === - PoirierTarantola2nd{Quantity{Float64}} - @test typeof(PoirierTarantola3rd(1 * u"nm^3", 2 * u"GPa", 3)) === - PoirierTarantola3rd{Quantity{Int}} - @test typeof(PoirierTarantola3rd(1 * u"nm^3", 2 * u"GPa", 3.0)) === - PoirierTarantola3rd{Quantity{Float64}} - @test typeof(PoirierTarantola4th(1 * u"nm^3", 2 * u"GPa", 3, 4 * u"1/GPa")) === - PoirierTarantola4th{Quantity{Int}} - @test typeof(PoirierTarantola4th(1 * u"nm^3", 2 * u"GPa", 3, 4.0 * u"1/GPa")) === - PoirierTarantola4th{Quantity{Float64}} - @test typeof(Vinet(1 * u"nm^3", 2 * u"GPa", 3)) === Vinet{Quantity{Int}} - @test typeof(Vinet(1 * u"nm^3", 2 * u"GPa", 3.0)) === Vinet{Quantity{Float64}} - #@test typeof(AntonSchmidt(1u"nm^3", 2u"GPa", 3)) - #@test typeof(AntonSchmidt(1u"nm^3", 2u"GPa", 3.0)) - #@test typeof(BreenanStacey(1u"nm^3", 2u"GPa", 3)) - #@test typeof(BreenanStacey(1u"nm^3", 2u"GPa", 3.0) - @test typeof(PolynomialEOS(1, [1, 2, 3], 4.0)) === PolynomialEOS{3,Float64} - @test typeof(PolynomialEOS(1, [1.0, 2, 3, 4], 4)) === PolynomialEOS{4,Float64} - @test typeof(PolynomialEOS(1.0, [1, 2, 3, 4])) === PolynomialEOS{4,Float64} - @test typeof(PolynomialEOS( - 1 * u"nm^3", - [1 * u"eV/nm^3", 2, 3 * u"nm^3/eV"], - 4 * u"eV", - )) === PolynomialEOS{3,Quantity{Int}} - @test typeof(PolynomialEOS( - 1 * u"nm^3", - [1 * u"eV/nm^3", 2, 3 * u"nm^3/eV"], - 4.0 * u"eV", - )) === PolynomialEOS{3,Quantity{Float64}} -end - -@testset "`float` on an EOS" begin - @test float(Vinet(1, 2, 3)) == Vinet(1.0, 2.0, 3.0, 0.0) - @test float(Vinet(1 * u"nm^3", 2 * u"GPa", 3)) == - Vinet(1.0 * u"nm^3", 2.0 * u"GPa", 3.0) - @test float(PolynomialEOS(1, [1, 2, 3])) == PolynomialEOS(1.0, [1.0, 2.0, 3.0]) - @test float(PolynomialEOS(1 * u"nm^3", [1 * u"eV/nm^3", 2, 3 * u"nm^3/eV"])) == - PolynomialEOS(1.0 * u"nm^3", [1.0 * u"eV/nm^3", 2.0, 3.0 * u"nm^3/eV"]) -end # testset - -end # module Collections diff --git a/test/Find.jl b/test/Find.jl deleted file mode 100644 index 3d7987d..0000000 --- a/test/Find.jl +++ /dev/null @@ -1,103 +0,0 @@ -module Find - -using Roots -using Test -using Unitful -using UnitfulAtomic - -using EquationsOfState.Collections -using EquationsOfState.Find - -# Data in the following tests are from -# https://github.com/materialsproject/pymatgen/blob/1f0957b8525ddc7d12ea348a19caecebe6c7ff34/pymatgen/analysis/tests/test_eos.py -@testset "Test data from Pymatgen" begin - results = - [ - 25.987454833, - 26.9045702104, - 27.8430241908, - 28.8029649591, - 29.7848370694, - 30.7887887064, - 31.814968055, - 32.8638196693, - 33.9353435494, - 35.0299842495, - 36.1477417695, - 37.2892088485, - 38.4543854865, - 39.6437162376, - 40.857201102, - 42.095136449, - 43.3579668329, - 44.6456922537, - 45.9587572656, - 47.2973100535, - 48.6614988019, - 50.0517680652, - 51.4682660281, - 52.9112890601, - 54.3808371612, - 55.8775030703, - 57.4014349722, - 58.9526328669, - ] .* u"angstrom^3" - energies = - [ - -7.63622156576, - -8.16831294894, - -8.63871612686, - -9.05181213218, - -9.41170988374, - -9.72238224345, - -9.98744832526, - -10.210309552, - -10.3943401353, - -10.5427238068, - -10.6584266073, - -10.7442240979, - -10.8027285713, - -10.8363890521, - -10.8474912964, - -10.838157792, - -10.8103477586, - -10.7659387815, - -10.7066179666, - -10.6339907853, - -10.5495538639, - -10.4546677714, - -10.3506386542, - -10.2386366017, - -10.1197772808, - -9.99504030111, - -9.86535084973, - -9.73155247952, - ] .* u"eV" - isapprox( - map(energies) do e - findvolume( - EnergyEquation(BirchMurnaghan3rd( - 40.98926572528106 * u"angstrom^3", - 0.5369258245417454 * u"eV/angstrom^3", - 4.178644235500821, - -10.842803908240892 * u"eV", - )), - e, - (eps(), 100) .* u"angstrom^3"; - silent = true, - ) - end, - results, - ) -end - -@testset "Test `findvolume` with random unit" begin - pressures = collect(0:20:200) .* u"GPa" - eos = BirchMurnaghan3rd(167 * u"angstrom^3", 2600 * u"kbar", 4.0) - volumes = map(pressures) do p - findvolume(PressureEquation(eos), p, (eps(1.0 * u"bohr^3"), eos.v0 * 1.3); silent = true) - end - @test isapprox(map(PressureEquation(eos), volumes), pressures) -end # testset - -end # module Find diff --git a/test/LinearFitting.jl b/test/LinearFitting.jl deleted file mode 100644 index 159d1db..0000000 --- a/test/LinearFitting.jl +++ /dev/null @@ -1,82 +0,0 @@ -module LinearFitting - -using Polynomials: Polynomial -using Test - -using EquationsOfState.Collections: PolynomialEOS -using EquationsOfState.Fitting: linfit, _findminimum - -@testset "Test finding global minimum" begin - @test collect(_findminimum(Polynomial([0, -7, 3, 0, 2]))) ≈ - [0.7031437899802673, -2.949888113314682] - @test collect(_findminimum(Polynomial([2, -√3, 5 * √2]))) ≈ [0.1224744871391589, 1.8939339828220179] - @test_throws ErrorException _findminimum(Polynomial([2, √3, -5 * √2])) -end # testset - -@testset "Si data from Cormac from pymatgen" begin - volumes = [ - 25.987454833, - 26.9045702104, - 27.8430241908, - 28.8029649591, - 29.7848370694, - 30.7887887064, - 31.814968055, - 32.8638196693, - 33.9353435494, - 35.0299842495, - 36.1477417695, - 37.2892088485, - 38.4543854865, - 39.6437162376, - 40.857201102, - 42.095136449, - 43.3579668329, - 44.6456922537, - 45.9587572656, - 47.2973100535, - 48.6614988019, - 50.0517680652, - 51.4682660281, - 52.9112890601, - 54.3808371612, - 55.8775030703, - 57.4014349722, - 58.9526328669, - ] - energies = [ - -7.63622156576, - -8.16831294894, - -8.63871612686, - -9.05181213218, - -9.41170988374, - -9.72238224345, - -9.98744832526, - -10.210309552, - -10.3943401353, - -10.5427238068, - -10.6584266073, - -10.7442240979, - -10.8027285713, - -10.8363890521, - -10.8474912964, - -10.838157792, - -10.8103477586, - -10.7659387815, - -10.7066179666, - -10.6339907853, - -10.5495538639, - -10.4546677714, - -10.3506386542, - -10.2386366017, - -10.1197772808, - -9.99504030111, - -9.86535084973, - -9.73155247952, - ] - eos = linfit(volumes, energies) - # @test eos.v0 ≈ 40.857201 - # @test eos.e0 ≈ -10.84749 -end # testset - -end # module LinearFitting diff --git a/test/NonlinearFitting.jl b/test/NonlinearFitting.jl deleted file mode 100644 index 3734bac..0000000 --- a/test/NonlinearFitting.jl +++ /dev/null @@ -1,1177 +0,0 @@ -module NonlinearFitting - -using CSV -using IterTools: fieldvalues -using Test -using Unitful, UnitfulAtomic - -using EquationsOfState.Collections -using EquationsOfState.Collections: EOSParameters -using EquationsOfState.Fitting: nonlinfit - -# Do not export! Only for internal use! -_isapprox(a::EOSParameters, b::EOSParameters; kwargs...) = - isapprox(ustrip.(collect(fieldvalues(a))), ustrip.(collect(fieldvalues(b))); kwargs...) - -@testset "Test fitting energy with different element types" begin - result = BirchMurnaghan3rd( - big(0.0057009512119028044), - big(103.58772269057364), - big(-144.45152457521132), - big(-40.31992619868024), - ) - @test _isapprox( - nonlinfit( - EnergyEquation(BirchMurnaghan3rd(1, 2, 3.0, 0)), - [1, 2, 3, 4, 5], - [5, 6, 9, 8, 7], - ), - result; - atol = 1e-5, - ) - @test _isapprox( - nonlinfit( - EnergyEquation(BirchMurnaghan3rd(1, 2, 3, 0)), - [1, 2, 3, 4, 5.0], - [5, 6, 9, 8, 7], - ), - result; - atol = 1e-5, - ) - @test _isapprox( - nonlinfit( - EnergyEquation(BirchMurnaghan3rd(1, 2, 3.0, 0)), - [1, 2, 3, 4, 5], - [5, 6, 9, 8, 7.0], - ), - result; - atol = 1e-5, - ) - @test _isapprox( - nonlinfit( - EnergyEquation(BirchMurnaghan3rd(1, 2, 3, 0)), - [1, 2, 3, 4, 5], - [5, 6, 9, 8, 7], - ), - result; - atol = 1e-5, - ) - @test _isapprox( - nonlinfit( - EnergyEquation(BirchMurnaghan3rd(big(1), 2, big(3), 0)), - [1, 2, 3, 4, 5], - [5, 6, 9, 8, 7], - ), - result; - atol = 1e-4, - ) - @test _isapprox( - nonlinfit( - EnergyEquation(BirchMurnaghan3rd(big(1), 2, 3, 0)), - BigFloat[1, 2, 3, 4, 5], - [5, 6, 9, 8, 7], - ), - result; - atol = 1e-4, - ) - @test _isapprox( - nonlinfit( - EnergyEquation(BirchMurnaghan3rd(big(1.0), 2, 3, 0)), - [1, 2, 3, 4, 5], - BigInt[5, 6, 9, 8, 7], - ), - result; - atol = 1e-4, - ) -end - -@testset "Test fitting pressure with different element types" begin - result = - BirchMurnaghan3rd(1.1024687826597717, 29.30861698140365, 12.689089871112746, 0.0) - @test _isapprox( - nonlinfit( - PressureEquation(BirchMurnaghan3rd(1, 2, 3.0, 0)), - [1, 2, 3, 4, 5], - [5, 6, 9, 8, 7], - ), - result; - atol = 1e-6, - ) - @test _isapprox( - nonlinfit( - PressureEquation(BirchMurnaghan3rd(1, 2, 3, 0)), - [1, 2, 3, 4, 5.0], - [5, 6, 9, 8, 7], - ), - result; - atol = 1e-6, - ) - @test _isapprox( - nonlinfit( - PressureEquation(BirchMurnaghan3rd(1, 2, 3.0, 0)), - [1, 2, 3, 4, 5], - [5, 6, 9, 8, 7.0], - ), - result; - atol = 1e-6, - ) - @test _isapprox( - nonlinfit( - PressureEquation(BirchMurnaghan3rd(1, 2, 3, 0)), - [1, 2, 3, 4, 5], - [5, 6, 9, 8, 7], - ), - result; - atol = 1e-6, - ) - @test _isapprox( - nonlinfit( - PressureEquation(BirchMurnaghan3rd(1, 2, big(3), 0)), - [1, 2, 3, 4, 5], - BigInt[5, 6, 9, 8, 7], - ), - result; - atol = 1e-6, - ) - @test _isapprox( - nonlinfit( - PressureEquation(BirchMurnaghan3rd(1, 2, big(3.0), 0)), - [1, 2, 3, 4, 5], - [5, 6, 9, 8, 7], - ), - result; - atol = 1e-6, - ) - @test _isapprox( - nonlinfit( - PressureEquation(BirchMurnaghan3rd(1, 2, big(3), 0)), - [big(1), 2, 3, 4, 5], - [5, 6, 9, 8, 7], - ), - result; - atol = 1e-6, - ) -end - -@testset "Test fitting bulk modulus with different element types" begin - result = BirchMurnaghan3rd(7.218928431312577, 5.007900469653902, 4.06037725509478, 0.0) - @test _isapprox( - nonlinfit( - BulkModulusEquation(BirchMurnaghan3rd(1, 2, 3.0, 0)), - [1, 2, 3, 4, 5], - [5, 6, 9, 8, 7], - ), - result; - atol = 1e-5, - ) - @test _isapprox( - nonlinfit( - BulkModulusEquation(BirchMurnaghan3rd(1, 2, 3, 0)), - [1, 2, 3, 4, 5.0], - [5, 6, 9, 8, 7], - ), - result; - atol = 1e-5, - ) - @test _isapprox( - nonlinfit( - BulkModulusEquation(BirchMurnaghan3rd(1, 2, 3.0, 0)), - [1, 2, 3, 4, 5], - [5, 6, 9, 8, 7.0], - ), - result; - atol = 1e-5, - ) - @test _isapprox( - nonlinfit( - BulkModulusEquation(BirchMurnaghan3rd(1, 2, 3, 0)), - [1, 2, 3, 4, 5], - [5, 6, 9, 8, 7], - ), - result; - atol = 1e-5, - ) - @test _isapprox( - nonlinfit( - BulkModulusEquation(BirchMurnaghan3rd(1, 2, 3, big(0))), - [1, 2, 3, 4, 5], - [5, 6, 9, 8, 7], - ), - result; - atol = 1e-5, - ) - @test _isapprox( - nonlinfit( - BulkModulusEquation(BirchMurnaghan3rd(1, 2, 3, big(0))), - [1, 2, 3, big(4.0), 5], - [big(5), 6, 9, 8, 7.0], - ), - result; - atol = 1e-5, - ) - @test _isapprox( - nonlinfit( - BulkModulusEquation(BirchMurnaghan3rd(1, 2, 3, big(0))), - [1, 2, 3, 4, 5], - [big(5), 6, 9, 8, 7.0], - ), - result; - atol = 1e-5, - ) -end - -# Data in the following tests are from -# https://github.com/materialsproject/pymatgen/blob/1f0957b8525ddc7d12ea348a19caecebe6c7ff34/pymatgen/analysis/tests/test_eos.py -@testset "Test data from Pymatgen" begin - volumes = [ - 25.987454833, - 26.9045702104, - 27.8430241908, - 28.8029649591, - 29.7848370694, - 30.7887887064, - 31.814968055, - 32.8638196693, - 33.9353435494, - 35.0299842495, - 36.1477417695, - 37.2892088485, - 38.4543854865, - 39.6437162376, - 40.857201102, - 42.095136449, - 43.3579668329, - 44.6456922537, - 45.9587572656, - 47.2973100535, - 48.6614988019, - 50.0517680652, - 51.4682660281, - 52.9112890601, - 54.3808371612, - 55.8775030703, - 57.4014349722, - 58.9526328669, - ] - energies = [ - -7.63622156576, - -8.16831294894, - -8.63871612686, - -9.05181213218, - -9.41170988374, - -9.72238224345, - -9.98744832526, - -10.210309552, - -10.3943401353, - -10.5427238068, - -10.6584266073, - -10.7442240979, - -10.8027285713, - -10.8363890521, - -10.8474912964, - -10.838157792, - -10.8103477586, - -10.7659387815, - -10.7066179666, - -10.6339907853, - -10.5495538639, - -10.4546677714, - -10.3506386542, - -10.2386366017, - -10.1197772808, - -9.99504030111, - -9.86535084973, - -9.73155247952, - ] - @test _isapprox( - nonlinfit(EnergyEquation(BirchMurnaghan3rd(40, 0.5, 4, 0)), volumes, energies), - BirchMurnaghan3rd( - 40.98926572528106, - 0.5369258245417454, - 4.178644235500821, - -10.842803908240892, - ), - ) - @test _isapprox( - nonlinfit(EnergyEquation(Murnaghan(41, 0.5, 4, 0)), volumes, energies), - Murnaghan( - 41.13757930387086, - 0.5144967693786603, - 3.9123862262572264, - -10.836794514626673, - ), - ) - @test _isapprox( - nonlinfit(EnergyEquation(PoirierTarantola3rd(41, 0.5, 4, 0)), volumes, energies), - PoirierTarantola3rd( - 40.86770643373908, - 0.5667729960804602, - 4.331688936974368, - -10.851486685041658, - ), - ) - @test _isapprox( - nonlinfit(EnergyEquation(Vinet(41, 0.5, 4, 0)), volumes, energies), - Vinet( - 40.916875663779784, - 0.5493839425156859, - 4.3051929654936885, - -10.846160810560756, - ), - ) - # 'deltafactor': {'b0': 0.5369258245611414, - # 'b1': 4.178644231924639, - # 'e0': -10.842803908299294, - # 'v0': 40.989265727927936}, - # 'numerical_eos': {'b0': 0.5557257614101998, - # 'b1': 4.344039148405489, - # 'e0': -10.847490826530702, - # 'v0': 40.857200064982536}, - # } -end - -@testset "Test Mg dataset" begin - mp153_volumes = [ - 16.69182365, - 17.25441763, - 17.82951915, - 30.47573817, - 18.41725977, - 29.65211363, - 28.84346369, - 19.01777055, - 28.04965916, - 19.63120886, - 27.27053682, - 26.5059864, - 20.25769112, - 25.75586879, - 20.89736201, - 25.02003097, - 21.55035204, - 24.29834347, - 22.21681221, - 23.59066888, - 22.89687316, - ] - mp153_energies = [ - -1.269884575, - -1.339411225, - -1.39879471, - -1.424480995, - -1.44884184, - -1.45297499, - -1.4796246, - -1.49033594, - -1.504198485, - -1.52397006, - -1.5264432, - -1.54609291, - -1.550269435, - -1.56284009, - -1.569937375, - -1.576420935, - -1.583470925, - -1.58647189, - -1.591436505, - -1.592563495, - -1.594347355, - ] - mp153_known_energies_vinet = [ - -1.270038831, - -1.339366487, - -1.398683238, - -1.424556061, - -1.448746649, - -1.453000456, - -1.479614511, - -1.490266797, - -1.504163502, - -1.523910268, - -1.526395734, - -1.546038792, - -1.550298657, - -1.562800797, - -1.570015274, - -1.576368392, - -1.583605186, - -1.586404575, - -1.591578378, - -1.592547954, - -1.594410995, - ] - fitted_eos = - nonlinfit(EnergyEquation(Vinet(23, 0.5, 4, -2)), mp153_volumes, mp153_energies) - @test _isapprox( - fitted_eos, - Vinet( - 22.95764559358769, - 0.2257091141420788, - 4.060543387224629, - -1.5944292606251582, - ), - ) - @test isapprox( - map(EnergyEquation(fitted_eos), mp153_volumes), - mp153_known_energies_vinet; - atol = 1e-5, - ) -end - -@testset "Test Si dataset" begin - mp149_volumes = [ - 15.40611854, - 14.90378698, - 16.44439516, - 21.0636307, - 17.52829835, - 16.98058208, - 18.08767363, - 18.65882487, - 19.83693435, - 15.91961152, - 22.33987173, - 21.69548924, - 22.99688883, - 23.66666322, - 20.44414922, - 25.75374305, - 19.24187473, - 24.34931029, - 25.04496106, - 27.21116571, - 26.4757653, - ] - mp149_energies = [ - -4.866909695, - -4.7120965, - -5.10921253, - -5.42036228, - -5.27448405, - -5.200810795, - -5.331915665, - -5.3744186, - -5.420058145, - -4.99862686, - -5.3836163, - -5.40610838, - -5.353700425, - -5.31714654, - -5.425263555, - -5.174988295, - -5.403353105, - -5.27481447, - -5.227210275, - -5.058992615, - -5.118805775, - ] - mp149_known_energies_vinet = [ - -4.866834585, - -4.711786499, - -5.109642598, - -5.420093739, - -5.274605844, - -5.201025714, - -5.331899365, - -5.374315789, - -5.419671568, - -4.998827503, - -5.383703409, - -5.406038887, - -5.353926272, - -5.317484252, - -5.424963418, - -5.175090887, - -5.403166824, - -5.275096644, - -5.227427635, - -5.058639193, - -5.118654229, - ] - fitted_eos = - nonlinfit(EnergyEquation(Vinet(20, 0.5, 4, -5)), mp149_volumes, mp149_energies) - @test _isapprox( - fitted_eos, - Vinet( - 20.446696754873944, - 0.5516638521306302, - 4.324373909783161, - -5.424963389876503, - ), - ) - @test isapprox( - map(EnergyEquation(fitted_eos), mp149_volumes), - mp149_known_energies_vinet; - atol = 1e-5, - ) -end - -@testset "Test Ti dataset" begin - mp72_volumes = [ - 12.49233296, - 12.91339188, - 13.34380224, - 22.80836212, - 22.19195533, - 13.78367177, - 21.58675559, - 14.23310328, - 20.99266009, - 20.4095592, - 14.69220297, - 19.83736385, - 15.16106697, - 19.2759643, - 15.63980711, - 18.72525771, - 16.12851491, - 18.18514127, - 16.62729878, - 17.65550599, - 17.13626153, - ] - mp72_energies = [ - -7.189983803, - -7.33985647, - -7.468745423, - -7.47892835, - -7.54945107, - -7.578012237, - -7.61513166, - -7.66891898, - -7.67549721, - -7.73000681, - -7.74290386, - -7.77803379, - -7.801246383, - -7.818964483, - -7.84488189, - -7.85211192, - -7.87486651, - -7.876767777, - -7.892161533, - -7.892199957, - -7.897605303, - ] - mp72_known_energies_vinet = [ - -7.189911138, - -7.339810181, - -7.468716095, - -7.478678021, - -7.549402394, - -7.578034391, - -7.615240977, - -7.669091347, - -7.675683891, - -7.730188653, - -7.74314028, - -7.778175824, - -7.801363213, - -7.819030923, - -7.844878053, - -7.852099741, - -7.874737806, - -7.876686864, - -7.891937429, - -7.892053535, - -7.897414664, - ] - fitted_eos = nonlinfit(EnergyEquation(Vinet(17, 0.5, 4, -7)), mp72_volumes, mp72_energies) - @test _isapprox( - fitted_eos, - Vinet( - 17.13223026131245, - 0.7029766224730147, - 3.6388077563621812, - -7.897414959124461, - ), - ) - @test isapprox( - map(EnergyEquation(fitted_eos), mp72_volumes), - mp72_known_energies_vinet; - atol = 1e-5, - ) -end - -# Data in the following tests are from -# https://github.com/aoterodelaroza/asturfit/tree/master/test -@testset "Test `w2k-lda-na.dat` from `Gibbs2`" begin - data = CSV.read("data/w2k-lda-na.dat", comment = "#") - - @testset "without unit" begin - volumes = data[:, 1] # unit: bohr^3 - energies = data[:, 2] # unit: Rydberg - # See https://github.com/aoterodelaroza/asturfit/blob/0909b1468e44d691b0c7a44a5b583d170dd248ff/test/test03.out#L117-L122 - @test _isapprox( - nonlinfit(EnergyEquation(Murnaghan(224, 0.006, 4, -323)), volumes, energies), - Murnaghan(224.501825, 0.00060479524074699499, 3.723835, -323.417686); - atol = 1e-5, - ) - # No reference data, I run on my computer. - @test _isapprox( - nonlinfit(EnergyEquation(BirchMurnaghan2nd(224, 0.0006, -323)), volumes, energies), - BirchMurnaghan2nd(223.7192539523166, 0.0006268341030294977, -323.4177121144877); - atol = 1e-3, - ) - # See https://github.com/aoterodelaroza/asturfit/blob/0909b1468e44d691b0c7a44a5b583d170dd248ff/test/test03.out#L15-L20 - @test _isapprox( - nonlinfit( - EnergyEquation(BirchMurnaghan3rd(224, 0.0006, 4, -323)), - volumes, - energies, - ), - BirchMurnaghan3rd(224.444565, 0.00062506191050572675, 3.740369, -323.417714), - ) - # See https://github.com/aoterodelaroza/asturfit/blob/0909b1468e44d691b0c7a44a5b583d170dd248ff/test/test03.out#L30-L36 - @test _isapprox( - nonlinfit( - EnergyEquation(BirchMurnaghan4th(224, 0.0006, 4, -5460, -323)), # bohr^3, Ry/bohr^3, 1, bohr^3/Ry, Ry - volumes, - energies, - ), - BirchMurnaghan4th( - 224.457562, # bohr^3 - 0.0006229381129795094, # Ry/bohr^3 - 3.730992, - -5322.7030547560435, # bohr^3/Ry - -323.417712, # Ry - ); - rtol = 1e-5, - ) - # See https://github.com/aoterodelaroza/asturfit/blob/0909b1468e44d691b0c7a44a5b583d170dd248ff/test/test03.out#L98-L105 - # @test _isapprox( - # nonlinfit( - # EnergyEquation( # BirchMurnaghan5th(224.445371, 0.0006, 4, -5500, 3.884535907971559e7, -323)), - # volumes, - # energies, - # ), - # BirchMurnaghan5th( - # 224.451813, - # 0.0006228893043314733, - # 3.736723, - # -5292.414119096362, - # 6.3542116050611705e7, - # -323.417712, - # ); - # atol = 1, - # ) # FIXME: result is wrong - # # No reference data, I run on my computer. - # @test _isapprox( - # EnergyEquation( # nonlinfit(Vinet(224, 0.0006, 4, -323)), volumes, energies), - # Vinet( - # 224.45278665796354, - # 0.0006313500637481759, - # 3.7312381477678853, - # -323.4177229576912, - # ), - # ) - # # FIXME: The result is rather wrong - # @test _isapprox( - # EnergyEquation( # nonlinfit(PoirierTarantola3rd(224, 0.0006, 4, -323)), volumes, energies), - # PoirierTarantola3rd(224.509208, 0.000635892264159838, 3.690448, -323.41773); - # atol = 1e-5, - # ) - # # FIXME: This cannot go through - # @test _isapprox( - # nonlinfit( - # EnergyEquation( # PoirierTarantola4th(220, 0.0006, 3.7, -5500, -323)), - # volumes, - # energies, - # ), - # PoirierTarantola4th( - # 224.430182, - # 0.0006232241765069493, - # 3.758360, - # -5493.859729817176, - # -323.417712, - # ), - # ) - # See https://github.com/aoterodelaroza/asturfit/blob/0909b1468e44d691b0c7a44a5b583d170dd248ff/test/test03.out#L98-L105 - @test _isapprox( - nonlinfit( - EnergyEquation(PoirierTarantola5th(224.445371, 0.0006, 3.8, -5500, 6e7, -323)), - volumes, - energies, - ), - PoirierTarantola5th( - 224.451250, - 0.000622877204137392, - 3.737484, - -5283.999708607125, - 6.296000262990379e7, - -323.417712, - ); - rtol = 0.05, - ) - end # testset - - @testset "with units" begin - volumes = data[:, 1] .* u"bohr^3" - energies = data[:, 2] .* u"Ry" - # See https://github.com/aoterodelaroza/asturfit/blob/0909b1468e44d691b0c7a44a5b583d170dd248ff/test/test03.out#L117-L122 - @test _isapprox( - nonlinfit( - EnergyEquation(Murnaghan( - 224.445371 * u"bohr^3", - 9.164446 * u"GPa", - 3.752432, - -161.708856 * u"hartree", - )), - volumes, - energies, - ), - Murnaghan( - 224.501825 * u"bohr^3", - 8.896845 * u"GPa", - 3.723835, - -161.708843 * u"hartree", - ); - atol = 1e-5, - ) - # See https://github.com/aoterodelaroza/asturfit/blob/0909b1468e44d691b0c7a44a5b583d170dd248ff/test/test03.out#L15-L20 - @test _isapprox( - nonlinfit( - EnergyEquation(BirchMurnaghan3rd( - 224.445371 * u"bohr^3", - 9.164446 * u"GPa", - 3.752432, - -161.708856 * u"hartree", - )), - volumes, - energies, - ), - BirchMurnaghan3rd( - 224.444565 * u"bohr^3", - 9.194978 * u"GPa", - 3.740369, - -161.708857 * u"hartree", - ), - ) - @test _isapprox( - nonlinfit( - EnergyEquation(BirchMurnaghan4th( - 224.445371 * u"bohr^3", - 9.164446 * u"GPa", - 3.752432, - -0.371174 * u"1/GPa", - -161.708856 * u"hartree", - )), - volumes, - energies, - ), - BirchMurnaghan4th( - 224.457562 * u"bohr^3", - 9.163736 * u"GPa", - 3.730992, - -0.361830 * u"1/GPa", - -161.708856 * u"hartree", - ); - atol = 1e-1, - ) - # See https://github.com/aoterodelaroza/asturfit/blob/0909b1468e44d691b0c7a44a5b583d170dd248ff/test/test03.out#L98-L105 - @test _isapprox( - nonlinfit( - EnergyEquation(BirchMurnaghan5th( - 224.445371 * u"bohr^3", - 9.164446 * u"GPa", - 3.752432, - -0.371174 * u"1/GPa", - 0.179508 * u"1/GPa^2", - -161.708856 * u"hartree", - )), - volumes, - energies, - ), - BirchMurnaghan5th( - 224.451813 * u"bohr^3", - 9.163018 * u"GPa", - 3.736723, - -0.359771 * u"1/GPa", - 0.293634 * u"1/GPa^2", - -161.708856 * u"hartree", - ); - atol = 1, - ) - @test _isapprox( - nonlinfit( - EnergyEquation(PoirierTarantola3rd( - 224.445371 * u"bohr^3", - 9.164446 * u"GPa", - 3.7, - -161.708856 * u"hartree", - )), - volumes, - energies, - ), - PoirierTarantola3rd( - 224.509208 * u"bohr^3", - 9.354298 * u"GPa", - 3.690448, - -161.708865 * u"hartree", - ); - atol = 1e-5, - ) - end -end - -@testset "Test `w2k-lda-k.dat` from `Gibbs2`" begin - data = CSV.read("data/w2k-lda-k.dat", comment = "#") - - @testset "without unit" begin - volumes = data[:, 1] # unit: bohr^3 - energies = data[:, 2] # unit: Rydberg - @test _isapprox( - nonlinfit(EnergyEquation(Murnaghan(224, 0.0006, 4, -323)), volumes, energies), - Murnaghan( - 435.05782299050884, - 0.00028297159355249787, - 3.5705032675000785, - -1201.2082739321822, - ); - atol = 1e-3, - ) - @test _isapprox( - nonlinfit(EnergyEquation(BirchMurnaghan2nd(224, 0.0006, -323)), volumes, energies), - BirchMurnaghan2nd( - 430.10027687726716, - 0.000302451215462375, - -1201.2083221436026, - ); - atol = 1e-3, - ) - @test _isapprox( - nonlinfit( - EnergyEquation(BirchMurnaghan3rd(224, 0.0006, 4, -323)), - volumes, - energies, - ), - BirchMurnaghan3rd( - 432.67139080209046, - 0.00030508544859901674, - 3.7894868450211923, - -1201.2083959943404, - ); - atol = 1e-3, - ) - @test _isapprox( - nonlinfit( - EnergyEquation(BirchMurnaghan4th(432, 0.0003, 3.8, -11773, -1201)), - volumes, - energies, - ), - BirchMurnaghan4th( - 432.8012195854224, - 0.0003041889904166284, - 3.774020919355492, - -11773.192574765615, - -1201.2083912308235, - ); - rtol = 1e-5, - ) - @test _isapprox( - nonlinfit(EnergyEquation(Vinet(432, 0.0003, 3.8, -1201)), volumes, energies), - Vinet( - 432.04609865398015, - 0.0003137631070690569, - 3.837666939407128, - -1201.2084453225773, - ); - atol = 1e-3, - ) - end # testset - - @testset "with units" begin - volumes = data[:, 1] .* u"bohr^3" - energies = data[:, 2] .* u"Ry" - fitted_eos = nonlinfit( - EnergyEquation(BirchMurnaghan3rd( - 224 * u"bohr^3", - 0.0006 * u"Ry/bohr^3", - 4, - -323 * u"Ry", - )), - volumes, - energies, - ) - @test _isapprox( - fitted_eos, - BirchMurnaghan3rd( - 432.6713907942206 * u"bohr^3", - 0.00030508544829126676 * u"Ry/bohr^3", - 3.789486849598267, - -1201.208395994332 * u"Ry", - ), - ) - @test _isapprox( - nonlinfit( - EnergyEquation(BirchMurnaghan3rd( - 224 * u"bohr^3", - 10 * u"GPa", - 3.75, - -161 * u"hartree", - )), - volumes, - energies, - ), - BirchMurnaghan3rd( - 432.671390388525 * u"bohr^3", - 4.487961877912739 * u"GPa", - 3.7894868798185493, - -600.6041979971637 * u"hartree", - ), - ) - end -end - -@testset "Test `w2k-lda-li.dat` from `Gibbs2`" begin - data = CSV.read("data/w2k-lda-li.dat", comment = "#") - - @testset "with unit" begin - volumes = data[:, 1] * u"bohr^3" - energies = data[:, 2] * u"Ry" - @test _isapprox( - BirchMurnaghan3rd( - 126.495155 * u"bohr^3", - 14.834320 * u"GPa", - 3.679199, - -7.410112 * u"hartree", - ), - nonlinfit( - EnergyEquation(BirchMurnaghan3rd( - 128.319495 * u"bohr^3", - 15.070313 * u"GPa", - 3.357205, - -7.410318 * u"hartree", - )), - volumes, - energies, - ); - atol = 1e-5, - ) - @test _isapprox( - BirchMurnaghan4th( - 127.670979 * u"bohr^3", - 15.327032 * u"GPa", - 3.463365, - -0.218486 * u"1/GPa", - -7.410326 * u"hartree", - ), - nonlinfit( - EnergyEquation(BirchMurnaghan4th( - 128.319495 * u"bohr^3", - 15.070313 * u"GPa", - 3.357205, - -0.178271 * u"1/GPa", - -7.410318 * u"hartree", - )), - volumes, - energies, - ); - atol = 1e-1, - ) - end # testset -end # testset - -@testset "Test `mgo-sety1.dat` from `Gibbs2`" begin - data = CSV.read("data/mgo-sety1.dat", comment = "#") - - @testset "without unit" begin - volumes = data[:, 1] # unit: bohr^3 - energies = data[:, 2] # unit: Rydberg - @test _isapprox( - nonlinfit(EnergyEquation(Murnaghan(110, 0.01, 4, -34)), volumes, energies), - Murnaghan( - 124.88539638285143, - 0.012047999390789954, - 3.505337379827799, - -34.34458025509868, - ); - atol = 1e-3, - ) - @test _isapprox( - nonlinfit(EnergyEquation(BirchMurnaghan2nd(124, 0.012, -34)), volumes, energies), - BirchMurnaghan2nd(124.60346122403192, 0.0119478059177848, -34.344520503316495); - atol = 1e-3, - ) - @test _isapprox( - nonlinfit(EnergyEquation(BirchMurnaghan3rd(110, 0.01, 4, -34)), volumes, energies), - BirchMurnaghan3rd( - 124.82366127014902, - 0.011559181270548115, - 4.115715176896173, - -34.344311191717864, - ); - atol = 1e-3, - ) - @test _isapprox( - nonlinfit( - EnergyEquation(BirchMurnaghan4th(124, 0.01, 4, -5300, -34)), - volumes, - energies, - ), - BirchMurnaghan4th( - 124.82134004287863, - 0.011506626229629386, - 4.171189921447817, - -373.8291670908353, - -34.34428288861632, - ); - atol = 1e-3, - ) - @test _isapprox( - nonlinfit(EnergyEquation(Vinet(124, 0.01, 4, -34)), volumes, energies), - Vinet( - 124.78343088049905, - 0.011244915521226076, - 4.5244363120324955, - -34.344139097248, - ); - atol = 1e-3, - ) - end # testset - - @testset "with units" begin - volumes = data[:, 1] .* u"angstrom^3" - energies = data[:, 2] .* u"Ry" - fitted_eos = nonlinfit( - EnergyEquation(BirchMurnaghan3rd( - 110 * u"angstrom^3", - 0.01 * u"Ry/angstrom^3", - 4, - -34 * u"Ry", - )), - volumes, - energies, - ) - @test _isapprox( - fitted_eos, - BirchMurnaghan3rd( - 124.82366127026123 * u"angstrom^3", - 0.011559181270413301 * u"Ry/angstrom^3", - 4.1157151769280995, - -34.34431119171783 * u"Ry", - ), - ) - @test _isapprox( - nonlinfit( - EnergyEquation(BirchMurnaghan3rd( - 124 * u"angstrom^3", - 20 * u"GPa", - 4, - -17 * u"hartree", - )), - volumes, - energies, - ), - BirchMurnaghan3rd( - 124.82366126764893 * u"angstrom^3", - 25.19753977636424 * u"GPa", - 4.115715175957134, - -17.172155595859646 * u"hartree", - ), - ) - end -end - -@testset "Test `test01a.dat` from `Gibbs2`" begin - data = CSV.read("data/test01a.dat", comment = "#") - - @testset "without unit" begin - volumes = data[:, 1] # unit: bohr^3 - energies = data[:, 2] # unit: Rydberg - @test _isapprox( - nonlinfit(EnergyEquation(Murnaghan(132, 0.01, 3.68, -14)), volumes, energies), - Murnaghan( - 132.9174710492377, - 0.000997071972650323, - 2.6506133298092553, - -14.821067528760938, - ); - atol = 1e-3, - ) - @test _isapprox( - nonlinfit(EnergyEquation(BirchMurnaghan2nd(132, 0.01, -14)), volumes, energies), - BirchMurnaghan2nd(130.7191505712864, 0.000706623449967504, -14.817402887854884); - atol = 1e-3, - ) - @test _isapprox( - nonlinfit(EnergyEquation(BirchMurnaghan3rd(128, 0.03, 4, -14)), volumes, energies), - BirchMurnaghan3rd( - 126.49515516259525, - 0.0010084167615290376, - 3.679199350825455, - -14.820223865421232, - ); - atol = 1e-3, - ) - @test _isapprox( - nonlinfit( - EnergyEquation(BirchMurnaghan4th(128, 0.03, 4, -320, -14)), - volumes, - energies, - ), - BirchMurnaghan4th( - 127.67097934611786, - 0.001041910691949355, - 3.463365305040609, - -3214.0364009441837, - -14.820651678910448, - ); - atol = 1e-3, - ) - @test _isapprox( - nonlinfit(EnergyEquation(Vinet(128, 0.03, 4, -14)), volumes, energies), - Vinet( - 124.71725873851614, - 0.001064866793589798, - 3.905491499988182, - -14.820340399744088, - ); - atol = 1e-3, - ) - end # testset - - @testset "with units" begin - volumes = data[:, 1] .* u"bohr^3" - energies = data[:, 2] .* u"Ry" - fitted_eos = nonlinfit( - EnergyEquation(BirchMurnaghan3rd( - 128 * u"bohr^3", - 0.03 * u"Ry/bohr^3", - 4, - -14 * u"Ry", - )), - volumes, - energies, - ) - @test _isapprox( - fitted_eos, - BirchMurnaghan3rd( - 126.49515516270048 * u"bohr^3", - 0.001008416761528213 * u"Ry/bohr^3", - 3.6791993508231235, - -14.820223865421246 * u"Ry", - ), - ) - @test _isapprox( - nonlinfit( - EnergyEquation(BirchMurnaghan3rd( - 128 * u"bohr^3", - 44 * u"GPa", - 4, - -14 * u"hartree", - )), - volumes, - energies, - ), - BirchMurnaghan3rd( - 126.49515516262232 * u"bohr^3", - 14.834322684855008 * u"GPa", - 3.679199350823988, - -7.410111932710624 * u"hartree", - ), - ) - end -end - -end # module NonlinearFitting diff --git a/test/data/mgo-sety1.dat b/test/data/mgo-sety1.dat deleted file mode 100644 index a451ac1..0000000 --- a/test/data/mgo-sety1.dat +++ /dev/null @@ -1,136 +0,0 @@ -# Quantum-espresso, LDA. -# Mg -> NC von Barth-Car -# O -> NC TM -# nelectrons 20 -# volume bohr3 -# energy ry -volume energy -71.519556379847018 -34.007753979999997 -72.078302914062903 -34.019008200000002 -72.637049448278788 -34.029926469999999 -73.195795982494673 -34.040520219999998 -73.754542516710558 -34.050799220000002 -74.313289050926429 -34.060772770000000 -74.872035585142314 -34.070450600000001 -75.430782119358199 -34.079846529999998 -75.989528653574084 -34.088960849999999 -76.548275187789969 -34.097804199999999 -77.107021722005854 -34.106388549999998 -77.665768256221739 -34.114715830000002 -78.224514790437610 -34.122795830000001 -78.783261324653495 -34.130636090000003 -79.342007858869380 -34.138245179999998 -79.900754393085265 -34.145626800000002 -80.459500927301150 -34.152790009999997 -81.018247461517035 -34.159738760000003 -81.576993995732920 -34.166478949999998 -82.135740529948805 -34.173020200000003 -82.694487064164690 -34.179364120000002 -83.253233598380561 -34.185516829999997 -83.811980132596446 -34.191488059999998 -84.370726666812331 -34.197275550000001 -84.929473201028216 -34.202888979999997 -85.488219735244101 -34.208331379999997 -86.046966269459986 -34.213607449999998 -86.605712803675871 -34.218723930000003 -87.164459337891742 -34.223682799999999 -87.723205872107627 -34.228491769999998 -88.281952406323512 -34.233152339999997 -88.840698940539397 -34.237667879999997 -89.399445474755282 -34.242042140000002 -89.958192008971167 -34.246278380000000 -90.516938543187052 -34.250384590000003 -91.075685077402937 -34.254358349999997 -91.634431611618822 -34.258205449999998 -92.193178145834707 -34.261933990000003 -92.751924680050578 -34.265539009999998 -93.310671214266463 -34.269028700000000 -93.869417748482348 -34.272406140000001 -94.428164282698233 -34.275669319999999 -94.986910816914119 -34.278827890000002 -95.545657351129989 -34.281880430000001 -96.104403885345874 -34.284831050000001 -96.663150419561759 -34.287680979999998 -97.221896953777645 -34.290433940000000 -97.780643487993530 -34.293092569999999 -98.339390022209415 -34.295658009999997 -98.898136556425300 -34.298135750000000 -99.456883090641185 -34.300524129999999 -100.015629624857070 -34.302826969999998 -100.574376159072955 -34.305046760000003 -101.133122693288840 -34.307185890000000 -101.691869227504711 -34.309246559999998 -102.250615761720596 -34.311230459999997 -102.809362295936481 -34.313136229999998 -103.368108830152366 -34.314968180000001 -103.926855364368251 -34.316731390000001 -104.485601898584122 -34.318421770000000 -105.044348432800007 -34.320045850000000 -105.603094967015892 -34.321601559999998 -106.161841501231777 -34.323091550000001 -106.720588035447662 -34.324519649999999 -107.279334569663547 -34.325885270000001 -107.838081103879432 -34.327190270000003 -108.396827638095317 -34.328440010000001 -108.955574172311202 -34.329628059999997 -109.514320706527087 -34.330760300000001 -110.073067240742972 -34.331837129999997 -110.631813774958843 -34.332864559999997 -111.190560309174728 -34.333835340000000 -111.749306843390613 -34.334755190000003 -112.308053377606498 -34.335627090000003 -112.866799911822383 -34.336449250000001 -113.425546446038254 -34.337224839999998 -113.984292980254139 -34.337952899999998 -114.543039514470024 -34.338636690000001 -115.101786048685909 -34.339276120000001 -115.660532582901794 -34.339871510000002 -116.219279117117679 -34.340424329999998 -116.778025651333564 -34.340937500000003 -117.336772185549449 -34.341409440000000 -117.895518719765334 -34.341841899999999 -118.454265253981220 -34.342236210000003 -119.013011788197105 -34.342592660000001 -119.571758322412975 -34.342915880000000 -120.130504856628860 -34.343202769999998 -120.689251390844746 -34.343452310000004 -121.247997925060631 -34.343666460000001 -121.806744459276516 -34.343848149999999 -122.365490993492386 -34.343996640000000 -122.924237527708272 -34.344114900000001 -123.482984061924157 -34.344201150000004 -124.041730596140042 -34.344255939999996 -124.600477130355927 -34.344281950000003 -125.159223664571812 -34.344277609999999 -125.717970198787697 -34.344248069999999 -126.276716733003582 -34.344188680000002 -126.835463267219467 -34.344101620000004 -127.394209801435352 -34.343988840000002 -127.952956335651237 -34.343851919999999 -128.511702869867122 -34.343688960000001 -129.070449404082979 -34.343499299999998 -129.629195938298892 -34.343285850000001 -130.187942472514749 -34.343051260000003 -130.746689006730662 -34.342791230000003 -131.305435540946519 -34.342509479999997 -131.864182075162404 -34.342205409999998 -132.422928609378289 -34.341879440000000 -132.981675143594174 -34.341533030000001 -133.540421677810059 -34.341168779999997 -134.099168212025944 -34.340780719999998 -134.657914746241829 -34.340373849999999 -135.216661280457714 -34.339946869999999 -135.775407814673599 -34.339501110000000 -136.334154348889484 -34.339037259999998 -136.892900883105369 -34.338555990000003 -137.451647417321226 -34.338056989999998 -138.010393951537139 -34.337540369999999 -138.569140485752996 -34.337007770000000 -139.127887019968909 -34.336459069999997 -139.686633554184766 -34.335895530000002 -140.245380088400680 -34.335317719999999 -140.804126622616536 -34.334723320000002 -141.362873156832421 -34.334112079999997 -141.921619691048306 -34.333487040000001 -142.480366225264191 -34.332846189999998 -143.039112759480076 -34.332192919999997 diff --git a/test/data/test01a.dat b/test/data/test01a.dat deleted file mode 100644 index f79f915..0000000 --- a/test/data/test01a.dat +++ /dev/null @@ -1,108 +0,0 @@ -# volume ang^3 -# energy ry -# nelectrons 2 -# z 4 -volume energy -31.5176 -14.5664202 -32.4533 -14.5804702 -33.4073 -14.5938196 -34.3799 -14.6065011 -35.3711 -14.6185620 -36.3812 -14.6300054 -37.4103 -14.6408790 -38.4587 -14.6512193 -39.5265 -14.6610287 -40.6139 -14.6703440 -41.7210 -14.6792001 -42.8481 -14.6876010 -43.9952 -14.6955940 -45.1627 -14.7031580 -46.3507 -14.7103533 -47.5593 -14.7171810 -48.7887 -14.7236580 -50.0392 -14.7298098 -51.3108 -14.7356349 -52.6038 -14.7411619 -53.9183 -14.7463919 -55.2545 -14.7513556 -56.6127 -14.7560566 -57.9929 -14.7605144 -59.3954 -14.7647283 -60.8203 -14.7687083 -62.2678 -14.7724766 -63.7381 -14.7760428 -65.2313 -14.7793983 -66.7478 -14.7825746 -68.2875 -14.7855695 -69.8507 -14.7883851 -71.4376 -14.7910427 -73.0484 -14.7935382 -74.6832 -14.7958923 -76.3421 -14.7980946 -78.0255 -14.8001569 -79.7335 -14.8020929 -81.4662 -14.8039003 -83.2238 -14.8055857 -85.0065 -14.8071605 -86.8145 -14.8086231 -88.6480 -14.8099792 -90.5071 -14.8112335 -92.3920 -14.8123882 -94.3029 -14.8134524 -96.2399 -14.8144362 -98.2033 -14.8153196 -100.1932 -14.8161318 -102.2099 -14.8168626 -104.2534 -14.8175204 -106.3239 -14.8181053 -108.4217 -14.8186225 -110.5470 -14.8190725 -112.6998 -14.8194614 -114.8803 -14.8197917 -117.0889 -14.8200626 -119.3255 -14.8202780 -121.5905 -14.8204398 -123.8839 -14.8205529 -126.2060 -14.8206173 -128.5569 -14.8206353 -130.9369 -14.8206092 -133.3460 -14.8205405 -135.7845 -14.8204307 -138.2526 -14.8202820 -140.7504 -14.8200967 -143.2781 -14.8198746 -145.8358 -14.8196193 -148.4239 -14.8193310 -151.0423 -14.8190113 -153.6914 -14.8186660 -156.3713 -14.8182878 -159.0822 -14.8178823 -161.8242 -14.8174505 -164.5975 -14.8169940 -167.4024 -14.8165098 -170.2389 -14.8160064 -173.1073 -14.8154811 -176.0077 -14.8149353 -178.9404 -14.8143691 -181.9054 -14.8137844 -184.9030 -14.8131807 -187.9334 -14.8125612 -190.9967 -14.8119241 -194.0931 -14.8112717 -197.2228 -14.8106045 -200.3860 -14.8099231 -203.5828 -14.8092275 -206.8134 -14.8085189 -210.0780 -14.8077991 -213.3768 -14.8070680 -216.7100 -14.8063242 -220.0777 -14.8055711 -223.4801 -14.8048086 -226.9174 -14.8040364 -230.3897 -14.8032545 -233.8973 -14.8024660 -237.4403 -14.8016672 -241.0189 -14.8008634 -244.6333 -14.8000517 -248.2837 -14.7992338 -251.9701 -14.7984082 diff --git a/test/data/w2k-lda-k.dat b/test/data/w2k-lda-k.dat deleted file mode 100644 index 9c71160..0000000 --- a/test/data/w2k-lda-k.dat +++ /dev/null @@ -1,104 +0,0 @@ -# volume bohr^3 -# energy ry -# nelectrons 19 -volume energy -243.6753 -1201.1776527 -246.9410 -1201.1792783 -250.2358 -1201.1808450 -253.5598 -1201.1823535 -256.9131 -1201.1838048 -260.2958 -1201.1857092 -263.7081 -1201.1865420 -267.1501 -1201.1878269 -270.6219 -1201.1890616 -274.1236 -1201.1906847 -277.6555 -1201.1913795 -281.2175 -1201.1924633 -284.8099 -1201.1935021 -288.4327 -1201.1944930 -292.0861 -1201.1954413 -295.7703 -1201.1963445 -299.4853 -1201.1975477 -303.2312 -1201.1980347 -307.0083 -1201.1988083 -310.8166 -1201.1995541 -314.6563 -1201.2002575 -318.5275 -1201.2009258 -322.4303 -1201.2015585 -326.3648 -1201.2021556 -330.3313 -1201.2028674 -334.3297 -1201.2032521 -338.3603 -1201.2037525 -342.4231 -1201.2042232 -346.5183 -1201.2046643 -350.6461 -1201.2050747 -354.8065 -1201.2054579 -358.9997 -1201.2058132 -363.2257 -1201.2061430 -367.4849 -1201.2064473 -371.7771 -1201.2067259 -376.1027 -1201.2069800 -380.4617 -1201.2072114 -384.8543 -1201.2074353 -389.2805 -1201.2076060 -393.7406 -1201.2077761 -398.2345 -1201.2079159 -402.7626 -1201.2080394 -407.3248 -1201.2081438 -411.9214 -1201.2082292 -416.5524 -1201.2082962 -421.2180 -1201.2083459 -425.9183 -1201.2083783 -430.6534 -1201.2083929 -435.4235 -1201.2084741 -440.2287 -1201.2083688 -445.0692 -1201.2083404 -449.9449 -1201.2082935 -454.8562 -1201.2082320 -459.8030 -1201.2081564 -464.7856 -1201.2081173 -469.8041 -1201.2079657 -474.8586 -1201.2078516 -479.9492 -1201.2077239 -485.0760 -1201.2075854 -490.2392 -1201.2074633 -495.4389 -1201.2072740 -500.6753 -1201.2071020 -505.9484 -1201.2069354 -511.2585 -1201.2067294 -516.6055 -1201.2065235 -521.9897 -1201.2063119 -527.4112 -1201.2060909 -532.8701 -1201.2058612 -538.3665 -1201.2056224 -543.9006 -1201.2053821 -549.4725 -1201.2051214 -555.0823 -1201.2048592 -560.7302 -1201.2045886 -566.4163 -1201.2043109 -572.1406 -1201.2039935 -577.9034 -1201.2037374 -583.7048 -1201.2034399 -589.5448 -1201.2031357 -595.4237 -1201.2028264 -601.3416 -1201.2025196 -607.2985 -1201.2021901 -613.2946 -1201.2018636 -619.3301 -1201.2015320 -625.4050 -1201.2011948 -631.5196 -1201.2008530 -637.6738 -1201.2005083 -643.8680 -1201.2001563 -650.1021 -1201.1999440 -656.3763 -1201.1994441 -662.6907 -1201.1990811 -669.0455 -1201.1987147 -675.4408 -1201.1983441 -681.8768 -1201.1978577 -688.3535 -1201.1975937 -694.8710 -1201.1970935 -701.4296 -1201.1968292 -708.0294 -1201.1963133 -714.6703 -1201.1960557 -721.3527 -1201.1956647 -728.0767 -1201.1952707 diff --git a/test/data/w2k-lda-li.dat b/test/data/w2k-lda-li.dat deleted file mode 100644 index 09a5983..0000000 --- a/test/data/w2k-lda-li.dat +++ /dev/null @@ -1,107 +0,0 @@ -# volume bohr^3 -# energy ry -# nelectrons 3 -volume energy -31.5176 -14.5664202 -32.4533 -14.5804702 -33.4073 -14.5938196 -34.3799 -14.6065011 -35.3711 -14.6185620 -36.3812 -14.6300054 -37.4103 -14.6408790 -38.4587 -14.6512193 -39.5265 -14.6610287 -40.6139 -14.6703440 -41.7210 -14.6792001 -42.8481 -14.6876010 -43.9952 -14.6955940 -45.1627 -14.7031580 -46.3507 -14.7103533 -47.5593 -14.7171810 -48.7887 -14.7236580 -50.0392 -14.7298098 -51.3108 -14.7356349 -52.6038 -14.7411619 -53.9183 -14.7463919 -55.2545 -14.7513556 -56.6127 -14.7560566 -57.9929 -14.7605144 -59.3954 -14.7647283 -60.8203 -14.7687083 -62.2678 -14.7724766 -63.7381 -14.7760428 -65.2313 -14.7793983 -66.7478 -14.7825746 -68.2875 -14.7855695 -69.8507 -14.7883851 -71.4376 -14.7910427 -73.0484 -14.7935382 -74.6832 -14.7958923 -76.3421 -14.7980946 -78.0255 -14.8001569 -79.7335 -14.8020929 -81.4662 -14.8039003 -83.2238 -14.8055857 -85.0065 -14.8071605 -86.8145 -14.8086231 -88.6480 -14.8099792 -90.5071 -14.8112335 -92.3920 -14.8123882 -94.3029 -14.8134524 -96.2399 -14.8144362 -98.2033 -14.8153196 -100.1932 -14.8161318 -102.2099 -14.8168626 -104.2534 -14.8175204 -106.3239 -14.8181053 -108.4217 -14.8186225 -110.5470 -14.8190725 -112.6998 -14.8194614 -114.8803 -14.8197917 -117.0889 -14.8200626 -119.3255 -14.8202780 -121.5905 -14.8204398 -123.8839 -14.8205529 -126.2060 -14.8206173 -128.5569 -14.8206353 -130.9369 -14.8206092 -133.3460 -14.8205405 -135.7845 -14.8204307 -138.2526 -14.8202820 -140.7504 -14.8200967 -143.2781 -14.8198746 -145.8358 -14.8196193 -148.4239 -14.8193310 -151.0423 -14.8190113 -153.6914 -14.8186660 -156.3713 -14.8182878 -159.0822 -14.8178823 -161.8242 -14.8174505 -164.5975 -14.8169940 -167.4024 -14.8165098 -170.2389 -14.8160064 -173.1073 -14.8154811 -176.0077 -14.8149353 -178.9404 -14.8143691 -181.9054 -14.8137844 -184.9030 -14.8131807 -187.9334 -14.8125612 -190.9967 -14.8119241 -194.0931 -14.8112717 -197.2228 -14.8106045 -200.3860 -14.8099231 -203.5828 -14.8092275 -206.8134 -14.8085189 -210.0780 -14.8077991 -213.3768 -14.8070680 -216.7100 -14.8063242 -220.0777 -14.8055711 -223.4801 -14.8048086 -226.9174 -14.8040364 -230.3897 -14.8032545 -233.8973 -14.8024660 -237.4403 -14.8016672 -241.0189 -14.8008634 -244.6333 -14.8000517 -248.2837 -14.7992338 -251.9701 -14.7984082 diff --git a/test/data/w2k-lda-na.dat b/test/data/w2k-lda-na.dat deleted file mode 100644 index ed9fbd0..0000000 --- a/test/data/w2k-lda-na.dat +++ /dev/null @@ -1,65 +0,0 @@ -# volume bohr^3 -# energy ry -# nelectrons 11 -volume energy -159.9086 -323.4078898 -162.5738 -323.4089153 -165.2389 -323.4098546 -167.9041 -323.4107220 -170.5692 -323.4115195 -173.2344 -323.4122481 -175.8995 -323.4129189 -178.5647 -323.4135280 -181.2298 -323.4140871 -183.8949 -323.4145889 -186.5601 -323.4150471 -189.2252 -323.4154590 -191.8904 -323.4158302 -194.5555 -323.4161579 -197.2207 -323.4164498 -199.8858 -323.4167071 -202.5510 -323.4169305 -205.2161 -323.4171194 -207.8812 -323.4172809 -210.5464 -323.4174144 -213.2115 -323.4175216 -215.8767 -323.4176029 -218.5418 -323.4176610 -221.2070 -323.4176975 -223.8721 -323.4177100 -226.5373 -323.4177051 -229.2024 -323.4176820 -231.8675 -323.4176375 -234.5327 -323.4175790 -237.1978 -323.4175048 -239.8630 -323.4174142 -242.5281 -323.4173101 -245.1933 -323.4171922 -247.8584 -323.4170611 -250.5236 -323.4169184 -253.1887 -323.4167647 -255.8538 -323.4166002 -258.5190 -323.4164244 -261.1841 -323.4162386 -263.8493 -323.4160446 -266.5144 -323.4158421 -269.1796 -323.4156312 -271.8447 -323.4154125 -274.5098 -323.4151861 -277.1750 -323.4149528 -279.8401 -323.4147131 -282.5053 -323.4144670 -285.1704 -323.4142150 -287.8356 -323.4139583 -290.5007 -323.4136953 -293.1659 -323.4134285 -295.8310 -323.4131559 -298.4961 -323.4128797 -301.1613 -323.4125984 -303.8264 -323.4123147 -306.4916 -323.4120269 -309.1567 -323.4117360 -311.8219 -323.4114399 -314.4870 -323.4111421 -317.1522 -323.4108418 -319.8173 -323.4105393 diff --git a/test/runtests.jl b/test/runtests.jl index 3321bb7..e574660 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -2,8 +2,5 @@ using EquationsOfState using Test @testset "EquationsOfState.jl" begin - include("Collections.jl") - include("NonlinearFitting.jl") - include("LinearFitting.jl") - include("Find.jl") + # Write your tests here. end From 6bd550b25ef0b5455941bf405bf6860e2667c023 Mon Sep 17 00:00:00 2001 From: Reno <25192197+singularitti@users.noreply.github.com> Date: Fri, 11 Jun 2021 04:11:12 -0400 Subject: [PATCH 02/10] Remove src/ --- src/Collections.jl | 841 ---------------------------------------- src/EquationsOfState.jl | 6 +- src/Find.jl | 130 ------- src/Fitting.jl | 102 ----- 4 files changed, 2 insertions(+), 1077 deletions(-) delete mode 100644 src/Collections.jl delete mode 100644 src/Find.jl delete mode 100644 src/Fitting.jl diff --git a/src/Collections.jl b/src/Collections.jl deleted file mode 100644 index a69aef2..0000000 --- a/src/Collections.jl +++ /dev/null @@ -1,841 +0,0 @@ -""" -This module provides `EOSParameters` types and calculate -energy, pressure, or bulk modulus of an `EOSParameters` on -a (an) volume (array of volumes). -""" -module Collections - -using AutoHashEquals: @auto_hash_equals -using IterTools: FieldValues, fieldvalues -using LinearAlgebra: dot -using StaticArrays: SVector -using Unitful: AbstractQuantity, @u_str - -import Unitful - -export Murnaghan, - BirchMurnaghan2nd, - BirchMurnaghan3rd, - BirchMurnaghan4th, - BirchMurnaghan5th, - PoirierTarantola2nd, - PoirierTarantola3rd, - PoirierTarantola4th, - PoirierTarantola5th, - Vinet, - AntonSchmidt, - BreenanStacey, - Shanker, - PolynomialEOS, - EnergyEquation, - PressureEquation, - BulkModulusEquation - -""" - EOSParameters{T} - -An abstraction of equations of state, where `T` specifies the elements' common type. -""" -abstract type EOSParameters{T} end - -""" - FiniteStrainEOS{T} <: EOSParameters{T} - -An abstraction of finite strain equations of state, where `T` specifies the elements' common type. -""" -abstract type FiniteStrainEOS{T} <: EOSParameters{T} end - -""" - Murnaghan(v0, b0, b′0, e0) - -Create a Murnaghan equation of state. - -This equation of state can have units. The units are specified in [`Unitful.jl`](https://github.com/PainterQubits/Unitful.jl)'s -`@u_str` style. - -# Arguments -- `v0`: the volume of solid at zero pressure. -- `b0`: the bulk modulus of solid at zero pressure. -- `b′0`: the first-order pressure-derivative bulk modulus of solid at zero pressure. -- `e0`: the energy of solid at zero pressure. Its default value is `0u"eV"` (`0`), if other parameters have (no) units. - -# Examples -```jldoctest -julia> Murnaghan(1, 2, 3.0) -Murnaghan{Float64}(1.0, 2.0, 3.0, 0.0) - -julia> Murnaghan(Int8(1), 2//1, 3.0, 4) -Murnaghan{Float64}(1.0, 2.0, 3.0, 4.0) - -julia> Murnaghan(1u"nm^3", 2u"GPa", 3, 3.0u"eV") -Murnaghan{Quantity{Float64,D,U} where U where D}(1.0 nm³, 2.0 GPa, 3.0, 3.0 eV) -``` -""" -@auto_hash_equals struct Murnaghan{T} <: EOSParameters{T} - v0::T - b0::T - b′0::T - e0::T -end -function Murnaghan(v0, b0, b′0, e0) - T = Base.promote_typeof(v0, b0, b′0, e0) - return Murnaghan{T}((convert(T, x) for x in (v0, b0, b′0, e0))...) # Cannot use `T.(args...)`! For `AbstractQuantity` they will fail! -end -Murnaghan(v0::Real, b0::Real, b′0::Real) = Murnaghan(v0, b0, b′0, 0) -Murnaghan(v0::AbstractQuantity, b0::AbstractQuantity, b′0) = - Murnaghan(v0, b0, b′0, 0 * u"eV") - -""" - BirchMurnaghan2nd(v0, b0, e0) - -Create a Birch–Murnaghan 2nd order equation of state. - -# Arguments -- `v0`: the volume of solid at zero pressure. -- `b0`: the bulk modulus of solid at zero pressure. -- `e0`: the energy of solid at zero pressure. Its default value is `0u"eV"` (`0`), if other parameters have (no) units. - -See also: [`BirchMurnaghan3rd`](@ref), [`BirchMurnaghan4th`](@ref), [`BirchMurnaghan5th`](@ref) - -# Examples -```jldoctest -julia> BirchMurnaghan2nd(1, 2.0) -BirchMurnaghan2nd{Float64}(1.0, 2.0, 0.0) - -julia> BirchMurnaghan2nd(Int8(1), 2//1, 0.0) -BirchMurnaghan2nd{Float64}(1.0, 2.0, 0.0) - -julia> BirchMurnaghan2nd(1u"nm^3", 2u"GPa", 3.0u"eV") -BirchMurnaghan2nd{Quantity{Float64,D,U} where U where D}(1.0 nm³, 2.0 GPa, 3.0 eV) -``` -""" -@auto_hash_equals struct BirchMurnaghan2nd{T} <: FiniteStrainEOS{T} - v0::T - b0::T - e0::T -end -function BirchMurnaghan2nd(v0, b0, e0) - T = Base.promote_typeof(v0, b0, e0) - return BirchMurnaghan2nd{T}((convert(T, x) for x in (v0, b0, e0))...) -end -BirchMurnaghan2nd(v0::Real, b0::Real) = BirchMurnaghan2nd(v0, b0, 0) -BirchMurnaghan2nd(v0::AbstractQuantity, b0::AbstractQuantity) = - BirchMurnaghan2nd(v0, b0, 0 * u"eV") - -""" - BirchMurnaghan3rd(v0, b0, b′0, e0) - -Create a Birch–Murnaghan 3rd order equation of state. - -# Arguments -- `v0`: the volume of solid at zero pressure. -- `b0`: the bulk modulus of solid at zero pressure. -- `b′0`: the first-order pressure-derivative bulk modulus of solid at zero pressure. -- `e0`: the energy of solid at zero pressure. Its default value is `0u"eV"` (`0`), if other parameters have (no) units. - -See also: [`BirchMurnaghan2nd`](@ref), [`BirchMurnaghan4th`](@ref), [`BirchMurnaghan5th`](@ref) - -# Examples -```jldoctest -julia> BirchMurnaghan3rd(1, 2.0, 3) -BirchMurnaghan3rd{Float64}(1.0, 2.0, 3.0, 0.0) - -julia> BirchMurnaghan3rd(Int8(1), 2//1, 4, 0.0) -BirchMurnaghan3rd{Float64}(1.0, 2.0, 4.0, 0.0) - -julia> BirchMurnaghan3rd(1u"nm^3", 2u"GPa", 4.0, 3u"eV") -BirchMurnaghan3rd{Quantity{Float64,D,U} where U where D}(1.0 nm³, 2.0 GPa, 4.0, 3.0 eV) -``` -""" -@auto_hash_equals struct BirchMurnaghan3rd{T} <: FiniteStrainEOS{T} - v0::T - b0::T - b′0::T - e0::T -end -function BirchMurnaghan3rd(v0, b0, b′0, e0) - T = Base.promote_typeof(v0, b0, b′0, e0) - return BirchMurnaghan3rd{T}((convert(T, x) for x in (v0, b0, b′0, e0))...) -end -BirchMurnaghan3rd(v0::Real, b0::Real, b′0::Real) = BirchMurnaghan3rd(v0, b0, b′0, 0) -BirchMurnaghan3rd(v0::AbstractQuantity, b0::AbstractQuantity, b′0) = - BirchMurnaghan3rd(v0, b0, b′0, 0 * u"eV") - -""" - BirchMurnaghan4th(v0, b0, b′0, b′′0, e0) - -Create a Birch–Murnaghan 4th order equation of state. - -# Arguments -- `v0`: the volume of solid at zero pressure. -- `b0`: the bulk modulus of solid at zero pressure. -- `b′0`: the first-order pressure-derivative bulk modulus of solid at zero pressure. -- `b′′0`: the second-order pressure-derivative bulk modulus of solid at zero pressure. -- `e0`: the energy of solid at zero pressure. Its default value is `0u"eV"` (`0`), if other parameters have (no) units. - -See also: [`BirchMurnaghan2nd`](@ref), [`BirchMurnaghan4th`](@ref), [`BirchMurnaghan5th`](@ref) - -# Examples -```jldoctest -julia> BirchMurnaghan4th(1, 2.0, 3, 4) -BirchMurnaghan4th{Float64}(1.0, 2.0, 3.0, 4.0, 0.0) - -julia> BirchMurnaghan4th(Int8(1), 2//1, 4, 5.0, Float16(6)) -BirchMurnaghan4th{Float64}(1.0, 2.0, 4.0, 5.0, 6.0) - -julia> BirchMurnaghan4th(1u"nm^3", 2u"GPa", 3.0, 4u"1/GPa", 5u"eV") -BirchMurnaghan4th{Quantity{Float64,D,U} where U where D}(1.0 nm³, 2.0 GPa, 3.0, 4.0 GPa⁻¹, 5.0 eV) -``` -""" -@auto_hash_equals struct BirchMurnaghan4th{T} <: FiniteStrainEOS{T} - v0::T - b0::T - b′0::T - b′′0::T - e0::T -end -function BirchMurnaghan4th(v0, b0, b′0, b′′0, e0) - T = Base.promote_typeof(v0, b0, b′0, b′′0, e0) - return BirchMurnaghan4th{T}((convert(T, x) for x in (v0, b0, b′0, b′′0, e0))...) -end -BirchMurnaghan4th(v0::Real, b0::Real, b′0::Real, b′′0::Real) = - BirchMurnaghan4th(v0, b0, b′0, b′′0, 0) -BirchMurnaghan4th(v0::AbstractQuantity, b0::AbstractQuantity, b′0, b′′0::AbstractQuantity) = - BirchMurnaghan4th(v0, b0, b′0, b′′0, 0 * u"eV") - -""" - BirchMurnaghan5th(v0, b0, b′0, b′′0, b′′′0, e0) - -Create a Birch–Murnaghan 5th order equation of state. - -# Arguments -- `v0`: the volume of solid at zero pressure. -- `b0`: the bulk modulus of solid at zero pressure. -- `b′0`: the first-order pressure-derivative bulk modulus of solid at zero pressure. -- `b′′0`: the second-order pressure-derivative bulk modulus of solid at zero pressure. -- `b′′′0`: the third-order pressure-derivative bulk modulus of solid at zero pressure. -- `e0`: the energy of solid at zero pressure. Its default value is `0u"eV"` (`0`), if other parameters have (no) units. - -See also: [`BirchMurnaghan2nd`](@ref), [`BirchMurnaghan3rd`](@ref), [`BirchMurnaghan4th`](@ref) - -# Examples -```jldoctest -julia> BirchMurnaghan5th(1, 2.0, 3, 4, 5 // 1) -BirchMurnaghan5th{Float64}(1.0, 2.0, 3.0, 4.0, 5.0, 0.0) - -julia> BirchMurnaghan5th(Int8(1), 2//1, 3.0, Float16(4), 5) -BirchMurnaghan5th{Float64}(1.0, 2.0, 3.0, 4.0, 5.0, 0.0) - -julia> BirchMurnaghan5th(1u"nm^3", 2u"GPa", 3, 4u"1/GPa", 5u"1/GPa^2", 6.0u"eV") -BirchMurnaghan5th{Quantity{Float64,D,U} where U where D}(1.0 nm³, 2.0 GPa, 3.0, 4.0 GPa⁻¹, 5.0 GPa⁻², 6.0 eV) -``` -""" -@auto_hash_equals struct BirchMurnaghan5th{T} <: FiniteStrainEOS{T} - v0::T - b0::T - b′0::T - b′′0::T - b′′′0::T - e0::T -end -function BirchMurnaghan5th(v0, b0, b′0, b′′0, b′′′0, e0) - T = Base.promote_typeof(v0, b0, b′0, b′′0, b′′′0, e0) - return BirchMurnaghan5th{T}((convert(T, x) for x in (v0, b0, b′0, b′′0, b′′′0, e0))...) -end -BirchMurnaghan5th(v0::Real, b0::Real, b′0::Real, b′′0::Real, b′′′0::Real) = - BirchMurnaghan5th(v0, b0, b′0, b′′0, b′′′0, 0) -BirchMurnaghan5th( - v0::AbstractQuantity, - b0::AbstractQuantity, - b′0, - b′′0::AbstractQuantity, - b′′′0::AbstractQuantity, -) = BirchMurnaghan5th(v0, b0, b′0, b′′0, b′′′0, 0 * u"eV") - -""" - PoirierTarantola2nd(v0, b0, e0) - -Create a Poirier–Tarantola order equation of state. - -# Arguments -- `v0`: the volume of solid at zero pressure. -- `b0`: the bulk modulus of solid at zero pressure. -- `e0`: the energy of solid at zero pressure. Its default value is `0u"eV"` (`0`), if other parameters have (no) units. - -See also: [`PoirierTarantola3rd`](@ref), [`PoirierTarantola4th`](@ref), [`PoirierTarantola5th`](@ref) - -# Examples -```jldoctest -julia> PoirierTarantola2nd(1, 2.0) -PoirierTarantola2nd{Float64}(1.0, 2.0, 0.0) - -julia> PoirierTarantola2nd(Int8(1), 2//1, 3.0) -PoirierTarantola2nd{Float64}(1.0, 2.0, 3.0) - -julia> PoirierTarantola2nd(1u"nm^3", 2u"GPa", 3.0u"eV") -PoirierTarantola2nd{Quantity{Float64,D,U} where U where D}(1.0 nm³, 2.0 GPa, 3.0 eV) -``` -""" -@auto_hash_equals struct PoirierTarantola2nd{T} <: FiniteStrainEOS{T} - v0::T - b0::T - e0::T -end -function PoirierTarantola2nd(v0, b0, e0) - T = Base.promote_typeof(v0, b0, e0) - return PoirierTarantola2nd{T}((convert(T, x) for x in (v0, b0, e0))...) -end -PoirierTarantola2nd(v0::Real, b0::Real) = PoirierTarantola2nd(v0, b0, 0) -PoirierTarantola2nd(v0::AbstractQuantity, b0::AbstractQuantity) = - PoirierTarantola2nd(v0, b0, 0 * u"eV") - -""" - PoirierTarantola3rd(v0, b0, b′0, e0) - -Create a Poirier–Tarantola 3rd order equation of state. - -# Arguments -- `v0`: the volume of solid at zero pressure. -- `b0`: the bulk modulus of solid at zero pressure. -- `b′0`: the first-order pressure-derivative bulk modulus of solid at zero pressure. -- `e0`: the energy of solid at zero pressure. Its default value is `0u"eV"` (`0`), if other parameters have (no) units. - -See also: [`PoirierTarantola2nd`](@ref), [`PoirierTarantola4th`](@ref), [`PoirierTarantola5th`](@ref) - -# Examples -```jldoctest -julia> PoirierTarantola3rd(1, 2.0, 3) -PoirierTarantola3rd{Float64}(1.0, 2.0, 3.0, 0.0) - -julia> PoirierTarantola3rd(Int8(1), 2//1, 3.0, Float16(4)) -PoirierTarantola3rd{Float64}(1.0, 2.0, 3.0, 4.0) - -julia> PoirierTarantola3rd(1u"nm^3", 2u"GPa", 3, 4.0u"eV") -PoirierTarantola3rd{Quantity{Float64,D,U} where U where D}(1.0 nm³, 2.0 GPa, 3.0, 4.0 eV) -``` -""" -@auto_hash_equals struct PoirierTarantola3rd{T} <: FiniteStrainEOS{T} - v0::T - b0::T - b′0::T - e0::T -end -function PoirierTarantola3rd(v0, b0, b′0, e0) - T = Base.promote_typeof(v0, b0, b′0, e0) - return PoirierTarantola3rd{T}((convert(T, x) for x in (v0, b0, b′0, e0))...) -end -PoirierTarantola3rd(v0::Real, b0::Real, b′0::Real) = PoirierTarantola3rd(v0, b0, b′0, 0) -PoirierTarantola3rd(v0::AbstractQuantity, b0::AbstractQuantity, b′0) = - PoirierTarantola3rd(v0, b0, b′0, 0 * u"eV") - -""" - PoirierTarantola4th(v0, b0, b′0, b′′0, e0) - -Create a Poirier–Tarantola 4th order equation of state. - -# Arguments -- `v0`: the volume of solid at zero pressure. -- `b0`: the bulk modulus of solid at zero pressure. -- `b′0`: the first-order pressure-derivative bulk modulus of solid at zero pressure. -- `b′′0`: the second-order pressure-derivative bulk modulus of solid at zero pressure. -- `e0`: the energy of solid at zero pressure. Its default value is `0u"eV"` (`0`), if other parameters have (no) units. - -See also: [`PoirierTarantola2nd`](@ref), [`PoirierTarantola3rd`](@ref), [`PoirierTarantola5th`](@ref) - -# Examples -```jldoctest -julia> PoirierTarantola4th(1, 2.0, 3, 4) -PoirierTarantola4th{Float64}(1.0, 2.0, 3.0, 4.0, 0.0) - -julia> PoirierTarantola4th(Int8(1), 2//1, 3.0, Float16(4), 5) -PoirierTarantola4th{Float64}(1.0, 2.0, 3.0, 4.0, 5.0) - -julia> PoirierTarantola4th(1u"nm^3", 2u"GPa", 3, 4u"1/GPa", 5.0u"eV") -PoirierTarantola4th{Quantity{Float64,D,U} where U where D}(1.0 nm³, 2.0 GPa, 3.0, 4.0 GPa⁻¹, 5.0 eV) -``` -""" -@auto_hash_equals struct PoirierTarantola4th{T} <: FiniteStrainEOS{T} - v0::T - b0::T - b′0::T - b′′0::T - e0::T -end -function PoirierTarantola4th(v0, b0, b′0, b′′0, e0) - T = Base.promote_typeof(v0, b0, b′0, b′′0, e0) - return PoirierTarantola4th{T}((convert(T, x) for x in (v0, b0, b′0, b′′0, e0))...) -end -PoirierTarantola4th(v0::Real, b0::Real, b′0::Real, b′′0::Real) = - PoirierTarantola4th(v0, b0, b′0, b′′0, 0) -PoirierTarantola4th( - v0::AbstractQuantity, - b0::AbstractQuantity, - b′0, - b′′0::AbstractQuantity, -) = PoirierTarantola4th(v0, b0, b′0, b′′0, 0 * u"eV") - -""" - PoirierTarantola5th(v0, b0, b′0, b′′0, b′′′0, e0) - -Create a Poirier–Tarantola 5th order equation of state. - -# Arguments -- `v0`: the volume of solid at zero pressure. -- `b0`: the bulk modulus of solid at zero pressure. -- `b′0`: the first-order pressure-derivative bulk modulus of solid at zero pressure. -- `b′′0`: the second-order pressure-derivative bulk modulus of solid at zero pressure. -- `b′′′0`: the third-order pressure-derivative bulk modulus of solid at zero pressure. -- `e0`: the energy of solid at zero pressure. Its default value is `0u"eV"` (`0`), if other parameters have (no) units. - -See also: [`PoirierTarantola2nd`](@ref), [`PoirierTarantola3rd`](@ref), [`PoirierTarantola4th`](@ref) - -# Examples -```jldoctest -julia> PoirierTarantola5th(1, 2.0, 3, 4, 5 // 1) -PoirierTarantola5th{Float64}(1.0, 2.0, 3.0, 4.0, 5.0, 0.0) - -julia> PoirierTarantola5th(Int8(1), 2//1, 3.0, Float16(4), 5) -PoirierTarantola5th{Float64}(1.0, 2.0, 3.0, 4.0, 5.0, 0.0) - -julia> PoirierTarantola5th(1u"nm^3", 2u"GPa", 3, 4u"1/GPa", 5u"1/GPa^2", 6.0u"eV") -PoirierTarantola5th{Quantity{Float64,D,U} where U where D}(1.0 nm³, 2.0 GPa, 3.0, 4.0 GPa⁻¹, 5.0 GPa⁻², 6.0 eV) -``` -""" -@auto_hash_equals struct PoirierTarantola5th{T} <: FiniteStrainEOS{T} - v0::T - b0::T - b′0::T - b′′0::T - b′′′0::T - e0::T -end -function PoirierTarantola5th(v0, b0, b′0, b′′0, b′′′0, e0) - T = Base.promote_typeof(v0, b0, b′0, b′′0, b′′′0, e0) - return PoirierTarantola5th{T}(( - convert(T, x) for x in (v0, b0, b′0, b′′0, b′′′0, e0) - )...) -end -PoirierTarantola5th(v0::Real, b0::Real, b′0::Real, b′′0::Real, b′′′0::Real) = - PoirierTarantola5th(v0, b0, b′0, b′′0, b′′′0, 0) -PoirierTarantola5th( - v0::AbstractQuantity, - b0::AbstractQuantity, - b′0, - b′′0::AbstractQuantity, - b′′′0::AbstractQuantity, -) = PoirierTarantola5th(v0, b0, b′0, b′′0, b′′′0, 0 * u"eV") - -""" - Vinet(v0, b0, b′0, e0) - -Create a Vinet equation of state. - -# Arguments -- `v0`: the volume of solid at zero pressure. -- `b0`: the bulk modulus of solid at zero pressure. -- `b′0`: the first-order pressure-derivative bulk modulus of solid at zero pressure. -- `e0`: the energy of solid at zero pressure. Its default value is `0u"eV"` (`0`), if other parameters have (no) units. - -# Examples -```jldoctest -julia> Vinet(1, 2.0, 3) -Vinet{Float64}(1.0, 2.0, 3.0, 0.0) - -julia> Vinet(Int8(1), 2//1, 3.0, Float16(4)) -Vinet{Float64}(1.0, 2.0, 3.0, 4.0) - -julia> Vinet(1u"nm^3", 2u"GPa", 3, 4.0u"eV") -Vinet{Quantity{Float64,D,U} where U where D}(1.0 nm³, 2.0 GPa, 3.0, 4.0 eV) -``` -""" -@auto_hash_equals struct Vinet{T} <: EOSParameters{T} - v0::T - b0::T - b′0::T - e0::T -end -function Vinet(v0, b0, b′0, e0) - T = Base.promote_typeof(v0, b0, b′0, e0) - return Vinet{T}((convert(T, x) for x in (v0, b0, b′0, e0))...) -end -Vinet(v0::Real, b0::Real, b′0::Real) = Vinet(v0, b0, b′0, 0) -Vinet(v0::AbstractQuantity, b0::AbstractQuantity, b′0) = Vinet(v0, b0, b′0, 0 * u"eV") - -@auto_hash_equals struct AntonSchmidt{T} <: EOSParameters{T} - v0::T - β::T - n::T - e∞::T -end -function AntonSchmidt(v0, β, n, e∞) - T = Base.promote_typeof(v0, β, n, e∞) - return AntonSchmidt{T}((convert(T, x) for x in (v0, β, n, e∞))...) -end -AntonSchmidt(v0::Real, β::Real, n::Real) = AntonSchmidt(v0, β, n, 0) - -@auto_hash_equals struct BreenanStacey{T} <: EOSParameters{T} - v0::T - b0::T - γ0::T - e0::T -end -function BreenanStacey(v0, b0, γ0, e0) - T = Base.promote_typeof(v0, b0, γ0, e0) - return BreenanStacey{T}((convert(T, x) for x in (v0, b0, γ0, e0))...) -end -BreenanStacey(v0::Real, b0::Real, γ0::Real) = BreenanStacey(v0, b0, γ0, 0) - -@auto_hash_equals struct Shanker{T} <: EOSParameters{T} - v0::T - b0::T - b′0::T - e0::T -end -function Shanker(v0, b0, b′0, e0) - T = Base.promote_typeof(v0, b0, b′0, e0) - return Shanker{T}((convert(T, x) for x in (v0, b0, b′0, e0))...) -end -Shanker(v0::Real, b0::Real, b′0::Real) = Shanker(v0, b0, b′0, 0) -Shanker(v0::AbstractQuantity, b0::AbstractQuantity, b′0) = Shanker(v0, b0, b′0, 0 * u"eV") - -@auto_hash_equals struct PolynomialEOS{N,T} <: EOSParameters{T} - v0::T - p0::SVector{N,T} - e0::T -end -function PolynomialEOS(v0, p0::AbstractVector, e0) - T = Base.promote_typeof(v0, p0..., e0) - return PolynomialEOS{length(p0),T}( - convert(T, v0), - [convert(T, x) for x in p0], - convert(T, e0), - ) -end -PolynomialEOS(v0::Real, p0::AbstractVector{<:Real}) = PolynomialEOS(v0, p0, 0) -PolynomialEOS(v0::AbstractQuantity, p0::AbstractVector{<:AbstractQuantity}) = - PolynomialEOS(v0, p0, 0 * u"eV") - -abstract type EquationOfState{T<:EOSParameters} end -""" - EnergyEquation() - (::EOSParameters)(::EnergyEquation)(v) - (::EOSParameters)(::EnergyEquation) - -Return the energy of an `EOSParameters` on volume `v`. If `eos` has units, -`v` must also has. - -Return a [function-like object](https://docs.julialang.org/en/v1/manual/methods/#Function-like-objects-1) that takes a volume as a variable, suitable for mapping onto an array. - -# Examples -```jldoctest -julia> f = Vinet(1, 2, 3)(EnergyEquation()); - -julia> map(f, 1:1:10) -10-element Array{Float64,1}: - 0.0 - 0.367905230584308 - 0.7652477289745814 - 1.0516459435179233 - 1.2560420090256408 - 1.405149833626178 - 1.5165867441792136 - 1.6017034530570884 - 1.6679539823686644 - 1.7203642945516917 -``` - -However, these methods are preserved for special cases -(see [#52](https://github.com/MineralsCloud/EquationsOfState.jl/issues/52#issuecomment-555856194)). -In most cases, the Julia [`do` block syntax](http://docs.julialang.org/en/v1/base/base/#do) -is preferred: -```jldoctest -julia> map(1:1:10) do v - Vinet(1, 2, 3)(EnergyEquation())(v) - end -10-element Array{Float64,1}: - 0.0 - 0.367905230584308 - 0.7652477289745814 - 1.0516459435179235 - 1.2560420090256412 - 1.405149833626178 - 1.5165867441792138 - 1.6017034530570884 - 1.6679539823686644 - 1.7203642945516917 -``` -""" -struct EnergyEquation{T} <: EquationOfState{T} - params::T -end -""" - PressureEquation() - (::EOSParameters)(::PressureEquation)(v) - (::EOSParameters)(::PressureEquation) - -Return the pressure of an `EOSParameters` on volume `v`. If `eos` has units, -`v` must also has. - -# Examples -```jldoctest -julia> f = Vinet(1, 2, 3)(PressureEquation()); - -julia> map(f, 1:1:10) -10-element Array{Float64,1}: - 0.0 - -0.45046308428750254 - -0.3384840350043251 - -0.24010297221667418 - -0.17314062272722755 - -0.12795492664586872 - -0.09677154467733216 - -0.07468060255179591 - -0.05864401631176751 - -0.04674768462396211 -``` -""" -struct PressureEquation{T} <: EquationOfState{T} - params::T -end -""" - BulkModulusEquation() - (::EOSParameters)(::BulkModulusEquation)(v) - (::EOSParameters)(::BulkModulusEquation) - -Return the bulk modulus of an `EOSParameters` on volume `v`. If `eos` has units, -`v` must also has. - -# Examples -```jldoctest -julia> f = BirchMurnaghan3rd(1, 2, 3)(BulkModulusEquation()); - -julia> map(f, 1:1:10) -10-element Array{Float64,1}: - 2.0 - 0.9216086833346415 - 0.444903691617472 - 0.2540009203153288 - 0.16193296566524193 - 0.11130584492987289 - 0.08076305569984538 - 0.06103515625 - 0.047609811583958425 - 0.03808959181078831 -``` -""" -struct BulkModulusEquation{T} <: EquationOfState{T} - params::T -end - -# EnergyEquation evaluation -function (f::EnergyEquation{<:Murnaghan})(v) - v0, b0, b′0, e0 = fieldvalues(f.params) - x, y = b′0 - 1, (v0 / v)^b′0 - return e0 + b0 / b′0 * v * (y / x + 1) - v0 * b0 / x -end -function (f::EnergyEquation{<:BirchMurnaghan2nd})(v) - v0, b0, e0 = fieldvalues(f.params) - f = (cbrt(v0 / v)^2 - 1) / 2 - return e0 + 9 / 2 * b0 * v0 * f^2 -end -function (f::EnergyEquation{<:BirchMurnaghan3rd})(v) - v0, b0, b′0, e0 = fieldvalues(f.params) - x = cbrt(v0 / v) - y = x^2 - 1 - return e0 + 9 / 16 * b0 * v0 * y^2 * (6 - 4 * x^2 + b′0 * y) -end -function (f::EnergyEquation{<:BirchMurnaghan4th})(v) - v0, b0, b′0, b′′0, e0 = fieldvalues(f.params) - f, h = (cbrt(v0 / v)^2 - 1) / 2, b0 * b′′0 + b′0^2 - return e0 + 3 / 8 * v0 * b0 * f^2 * ((9h - 63b′0 + 143) * f^2 + 12f * (b′0 - 4) + 12) -end -function (f::EnergyEquation{<:BirchMurnaghan5th})(v) - v0, b0, b′0, b′′0, b′′′0, e0 = fieldvalues(f.params) - f = (cbrt(v0 / v)^2 - 1) / 2 - c2 = 9 / 2 * b0 * v0 - c3 = c2 * (b′0 - 4) - c4 = 3 / 8 * b0 * v0 * (9 * (b′′0 * b0 + b′0^2) - 63b′0 + 143) - c5 = - ( - 432 * c2 * c3 * c4 + 576 * c2^2 * c4 - 243 * c3^3 - 648 * c2 * c3^2 - - 1350 * c2^2 * c3 - 2520 * c2^3 - ) / (180 * c2^2) + b′′′0 * c2^3 / (45 * v0^2) - return e0 + f^2 * (f * (f * (f * c5 + c4) + c3) + c2) -end -function (f::EnergyEquation{<:PoirierTarantola2nd})(v) - v0, b0, e0 = fieldvalues(f.params) - return e0 + b0 / 2 * v0 * cbrt(log(v / v0))^2 -end -function (f::EnergyEquation{<:PoirierTarantola3rd})(v) - v0, b0, b′0, e0 = fieldvalues(f.params) - x = log(v0 / v) - return e0 + b0 * v0 / 6 * x^2 * ((b′0 - 2) * x + 3) -end -function (f::EnergyEquation{<:PoirierTarantola4th})(v) - v0, b0, b′0, b′′0, e0 = fieldvalues(f.params) - x = cbrt(v / v0) - xi = log(x) - h = b0 * b′′0 + b′0^2 - return e0 + b0 / 24v0 * xi^2 * ((h + 3b′0 + 3) * xi^2 + 4 * (b′0 + 2) * xi + 12) -end -function (f::EnergyEquation{<:PoirierTarantola5th})(v) - v0, b0, b′0, b′′0, b′′′0, e0 = fieldvalues(f.params) - f = log(v / v0) / 3 - c = 9 / 2 * b0 * v0 - d = c * (2 - b′0) - ee = (9v0 * (d^2 - c * d + c^2) + 2 * c^3 * b′′0) / (12c * v0) - g = - ( - (432 * (d - c) * c * ee - 243 * d^3 + 486c * d * (d - c) + 324 * c^3) * v0^2 - - 4 * c^5 * b′′′0 - ) / (180 * (c * v0)^2) - return e0 + f^2 * (f * (f * (f * g + ee) + d) + c) -end -function (f::EnergyEquation{<:Vinet})(v) - v0, b0, b′0, e0 = fieldvalues(f.params) - x, y = 1 - cbrt(v / v0), 3 / 2 * (b′0 - 1) - return e0 + 9b0 * v0 / y^2 * (1 + (x * y - 1) * exp(x * y)) -end -function (f::EnergyEquation{<:AntonSchmidt})(v) - v0, β, n, e∞ = fieldvalues(f.params) - x, η = v / v0, n + 1 - return e∞ + β * v0 / η * x^η * (log(x) - 1 / η) -end -function (f::EnergyEquation{<:PolynomialEOS{N}})(v) where {N} - v0, p0, e0 = fieldvalues(f.params) - return e0 + dot(p0, (v - v0)^n for n in 1:N) # It cannot be `v0 - v`! -end # function _evaluate -# PressureEquation evaluation -function (f::PressureEquation{<:Murnaghan})(v) - v0, b0, b′0 = fieldvalues(f.params) - return b0 / b′0 * ((v0 / v)^b′0 - 1) -end -function (f::PressureEquation{<:BirchMurnaghan2nd})(v) - v0, b0 = fieldvalues(f.params) - f = (cbrt(v0 / v)^2 - 1) / 2 - return 3b0 * f * (1 + 2f)^(5 / 2) -end -function (f::PressureEquation{<:BirchMurnaghan3rd})(v) - v0, b0, b′0 = fieldvalues(f.params) - x = cbrt(v0 / v) - return 3 / 2 * b0 * (x^7 - x^5) * (1 + 3 / 4 * (b′0 - 4) * (x^2 - 1)) -end -function (f::PressureEquation{<:BirchMurnaghan4th})(v) - v0, b0, b′0, b′′0 = fieldvalues(f.params) - f, h = (cbrt(v0 / v)^2 - 1) / 2, b0 * b′′0 + b′0^2 - return b0 / 2 * (2f + 1)^(5 / 2) * ((9h - 63b′0 + 143) * f^2 + 9f * (b′0 - 4) + 6) -end -function (f::PressureEquation{<:PoirierTarantola2nd})(v) - v0, b0 = fieldvalues(f.params) - x = cbrt(v / v0) - return -b0 / x * log(x) -end -function (f::PressureEquation{<:PoirierTarantola3rd})(v) - v0, b0, b′0 = fieldvalues(f.params) - x = v0 / v - ξ = log(x) - return b0 * x * ξ * (1 + (b′0 - 2) / 2 * ξ) -end -function (f::PressureEquation{<:PoirierTarantola4th})(v) - v0, b0, b′0, b′′0 = fieldvalues(f.params) - x = cbrt(v / v0) - xi = log(x) - h = b0 * b′′0 + b′0^2 - return -b0 * xi / 6 / x * ((h + 3b′0 + 3) * xi^2 + 3xi * (b′0 + 6) + 6) -end -function (f::PressureEquation{<:Vinet})(v) - v0, b0, b′0 = fieldvalues(f.params) - x, y = cbrt(v / v0), 3 // 2 * (b′0 - 1) - return 3b0 / x^2 * (1 - x) * exp(y * (1 - x)) -end -function (f::PressureEquation{<:AntonSchmidt})(v) - v0, β, n = fieldvalues(f.params) - x = v / v0 - return -β * x^n * log(x) -end -function (f::PressureEquation{<:BreenanStacey})(v) - v0, b0, γ0 = fieldvalues(f.params) - x = v0 / v - return b0 / 2 / γ0 * x^(4 / 3) * (exp(2γ0 * (1 - x)) - 1) -end -function (f::PressureEquation{<:Shanker})(v) - v0, b0, b′0 = fieldvalues(f.params) - x = v / v0 - y = 1 - x - t = b′0 - 8 / 3 - return b0 / (x^(4 / 3) * t) * - ((1 - 1 / t + 2 / t^2) * exp(t * y - 1) + y * (1 + y - 2 / t) * exp(t * y)) -end -# Bulk modulus evaluation -function (f::BulkModulusEquation{<:BirchMurnaghan2nd})(v) - v0, b0 = fieldvalues(f.params) - f = (cbrt(v0 / v)^2 - 1) / 2 - return b0 * (7f + 1) * (2f + 1)^(5 / 2) -end -function (f::BulkModulusEquation{<:BirchMurnaghan3rd})(v) - v0, b0, b′0 = fieldvalues(f.params) - f = (cbrt(v0 / v)^2 - 1) / 2 - return b0 / 2 * (2f + 1)^(5 / 2) * ((27 * f^2 + 6f) * (b′0 - 4) - 4f + 2) -end -function (f::BulkModulusEquation{<:BirchMurnaghan4th})(v) - v0, b0, b′0, b′′0 = fieldvalues(f.params) - f, h = (cbrt(v0 / v)^2 - 1) / 2, b0 * b′′0 + b′0^2 - return b0 / 6 * - (2f + 1)^(5 / 2) * - ((99h - 693b′0 + 1573) * f^3 + (27h - 108b′0 + 105) * f^2 + 6f * (3b′0 - 5) + 6) -end -function (f::BulkModulusEquation{<:PoirierTarantola2nd})(v) - v0, b0 = fieldvalues(f.params) - x = cbrt(v / v0) - return b0 / x * (1 - log(x)) -end -function (f::BulkModulusEquation{<:PoirierTarantola3rd})(v) - v0, b0, b′0 = fieldvalues(f.params) - x = v / v0 - xi = log(x) - return -b0 / 2x * (((b′0 - 2) * xi + 2 - 2b′0) * xi + 2) -end -function (f::BulkModulusEquation{<:PoirierTarantola4th})(v) - v0, b0, b′0, b′′0 = fieldvalues(f.params) - x = cbrt(v / v0) - xi = log(x) - h = b0 * b′′0 + b′0^2 - return -b0 / (6x) * - ((h + 3b′0 + 3) * xi^3 - 3 * xi^2 * (h + 2b′0 + 1) - 6xi * (b′0 + 1) - 6) -end -function (f::BulkModulusEquation{<:Vinet})(v) - v0, b0, b′0 = fieldvalues(f.params) - x, xi = cbrt(v / v0), 3 / 2 * (b′0 - 1) - return -b0 / (2 * x^2) * (3x * (x - 1) * (b′0 - 1) + 2 * (x - 2)) * exp(-xi * (x - 1)) -end -function (f::BulkModulusEquation{<:AntonSchmidt})(v) - v0, β, n = fieldvalues(f.params) - x = v / v0 - return β * x^n * (1 + n * log(x)) -end -function (f::BulkModulusEquation{<:Shanker})(v) - v0, b0, b′0 = fieldvalues(f.params) - x = v / v0 - y = 1 - x - t = b′0 - 8 / 3 - return b0 / cbrt(x) * (1 + y + y^2) * exp(t * y) + 4 / 3 * PressureEquation(f.params)(v) -end - -Base.eltype(::FieldValues{<:EOSParameters{T}}) where {T} = T -# See https://docs.julialang.org/en/latest/manual/methods/#Extracting-the-type-parameter-from-a-super-type-1 -Base.eltype(::Type{<:EOSParameters{T}}) where {T} = T # Use triangular dispatch - -function Base.show(io::IO, eos::EOSParameters) # Ref: https://github.com/mauro3/Parameters.jl/blob/3c1d72b/src/Parameters.jl#L542-L549 - if get(io, :compact, false) - Base.show_default(IOContext(io, :limit => true), eos) - else - # just dumping seems to give ok output, in particular for big data-sets: - T = typeof(eos) - println(io, T) - for f in fieldnames(T) - println(io, " ", f, " = ", getfield(eos, f)) - end - end -end # function Base.show - -end diff --git a/src/EquationsOfState.jl b/src/EquationsOfState.jl index b911fb0..db394ce 100644 --- a/src/EquationsOfState.jl +++ b/src/EquationsOfState.jl @@ -1,7 +1,5 @@ module EquationsOfState -include("Collections.jl") -include("Fitting.jl") -include("Find.jl") +# Write your package code here. -end # module +end diff --git a/src/Find.jl b/src/Find.jl deleted file mode 100644 index 3d8cb8f..0000000 --- a/src/Find.jl +++ /dev/null @@ -1,130 +0,0 @@ -""" -This module provides `findvolume` methods to find the volume at a given -pressure, energy, or bulk modulus with(out) units. -""" -module Find - -using Roots: - find_zero, - Halley, - Schroder, - Bisection, - BisectionExact, - FalsePosition, - A42, - AlefeldPotraShi, - Esser, - King, - KumarSinghAkanksha, - Order0, - Order16, - Order1B, - Order2, - Order2B, - Order5, - Order8, - Secant, - Steffensen, - Thukral16, - Thukral8, - Brent, - Newton -using Unitful: AbstractQuantity, ustrip - -export findvolume - -""" - findvolume(eos(prop), y, x0, method) - findvolume(eos(prop), y, x0::Union{AbstractVector,Tuple}; silent = false) - -Find a volume which leads to the given pressure, energy, or bulk modulus based on an `eos`. - -# Arguments -- `eos::EOSParameters`: an equation of state. If it has units, `y` and `x0` must also have. -- `prop::PhysicalProperty`: a `PhysicalProperty` instance. -- `y`: a pressure, energy, or bulk modulus. -- `x0`: can be either a range of volumes (`Vector`, `Tuple`, etc.) or just a single volume. - Units can be provided if necessary. -- `method::Roots.AbstractUnivariateZeroMethod`: a method used to find the root of an equation. - If it is omitted, the algorithm will traverse all possible methods of - [Roots.jl](https://github.com/JuliaMath/Roots.jl). And the `x0` parameter must be - an array or a tuple, of which only the maximum and minimum values will be used in the - root-finding process. -- `silent`: print or not the intermediate information. -""" -function findvolume(f, y, x0, method) - v0 = _findvolume(f, y, x0, method) - if v0 < zero(v0) - @warn "the volume found is negative!" - end - return v0 -end # function findvolume -function findvolume(f, y, x0; silent = false) - for T in [ - Bisection, - BisectionExact, - FalsePosition, - A42, - AlefeldPotraShi, - Brent, - Halley, - Schroder, - Newton, - Esser, - King, - KumarSinghAkanksha, - Order0, - Order16, - Order1B, - Order2, - Order2B, - Order5, - Order8, - Secant, - Steffensen, - Thukral16, - Thukral8, - ] - silent || @info "using method `$T`..." - try - # `maximum` and `minimum` also works with `AbstractQuantity`s. - return findvolume(f, y, x0, T()) - catch e - silent || @info "method `$T` failed because of $e." - continue - end - end -end # function findvolume -_findvolume( - f, - y, - x0, - method::Union{Bisection,BisectionExact,FalsePosition,A42,AlefeldPotraShi}, -) = find_zero(v -> f(v) - y, (minimum(x0), maximum(x0)), method) -_findvolume( - f, - y, - x0, - method::Union{ - Brent, - Halley, - Schroder, - Newton, - Esser, - King, - KumarSinghAkanksha, - Order0, - Order16, - Order1B, - Order2, - Order2B, - Order5, - Order8, - Secant, - Steffensen, - Thukral16, - Thukral8, - }, -) = find_zero(v -> f(v) - y, (minimum(x0) + maximum(x0)) / 2, method) - -end diff --git a/src/Fitting.jl b/src/Fitting.jl deleted file mode 100644 index e4516da..0000000 --- a/src/Fitting.jl +++ /dev/null @@ -1,102 +0,0 @@ -module Fitting - -using ConstructionBase: constructorof -using IterTools: fieldvalues -using LsqFit: curve_fit -using Polynomials: Polynomial, fit, derivative, coeffs -using PolynomialRoots: roots -using Unitful: AbstractQuantity, NoDims, upreferred, ustrip, unit, dimension, @u_str - -using ..Collections: EquationOfState, EOSParameters, PolynomialEOS - -export linfit, nonlinfit - -_islocalminimum(y, x) = derivative(y, 2)(x) > 0 # If 2nd derivative at `x > 0`, `x` is a local minimum. - -function _findlocalminima(y) - y′ = derivative(y, 1) - pool = real(filter(isreal, roots(coeffs(y′)))) # Complex volumes are meaningless - return [x for x in pool if _islocalminimum(y, x)] -end # function _findlocalminima - -_findminimum(y) = _findminimum(y, _findlocalminima(y)) -function _findminimum(y, localminima) # Find the minimal in the minima - # https://stackoverflow.com/a/21367608/3260253 - if isempty(localminima) - error("no real local minima found!") # For some polynomials, could be all complex - else - y0, i = findmin(y.(localminima)) - x0 = localminima[i] - return x0, y0 - end -end # function _findminimum - -function linfit(volumes, energies, deg = 3) - poly = fit(volumes, energies, deg) - v0, e0 = _findminimum(poly) - return PolynomialEOS(v0, [derivative(poly, n)(v0) / factorial(n) for n in 1:deg], e0) -end # function linfit - -""" - nonlinfit(f, volumes, ydata; kwargs...) - -Fit an equation of state using least-squares fitting method (with the Levenberg-Marquardt algorithm). - -If `eos`, `volumes` and `ydata` are all unitless, `volumes` must have the same unit as -`eos.v0`, and `ydata`, if are energies, must have the same unit as `eos.e0`. The -`eos` parameter `b0` must have the unit of `e0 / v0`, and `b′′0` must have the unit of -`v0 / e0`, etc. Use with care. Better to use the `Unitful` version. - -# Arguments -- `eos::EOSParameters`: a trial equation of state. If it has units, `volumes` and `ydata` must also have. -- `prop::EquationOfState`: an `EquationOfState` instance. If `Energy`, fit ``E(V)``; if `Pressure`, fit ``P(V)``; if `BulkModulus`, fit ``B(V)``. -- `volumes`: an array of volumes (``V``), with(out) units. -- `ydata`: an array of energies (``E``), pressures (``P``), or bulk moduli (``B``), with(out) units. It must be consistent with `prop`. -- `kwargs`: the rest keyword arguments are the same as that of `LsqFit.curve_fit`. See its [documentation](https://github.com/JuliaNLSolvers/LsqFit.jl/blob/master/README.md) and [tutorial](https://julianlsolvers.github.io/LsqFit.jl/latest/tutorial/). -""" -function nonlinfit(eos::EquationOfState, xs, ys; kwargs...) - S, T = map(constructorof ∘ typeof, (eos, eos.params)) # Get the `UnionAll` type - params, xs, ys = _preprocess(float(eos.params), float(xs), float(ys)) - @. model(x, p) = S(T(p...))(x) - fit = curve_fit(model, xs, ys, params; kwargs...) - return _postprocess(T(fit.param...), params) -end # function nonlinfit - -_preprocess(params, xs, ys) = (collect(fieldvalues(params)), xs, ys) -function _preprocess( - params::EOSParameters{<:AbstractQuantity}, - xs::AbstractArray{<:AbstractQuantity}, - ys::AbstractArray{<:AbstractQuantity}, -) - values = fieldvalues(params) - original_units = unit.(values) # Keep a record of `eos`'s units - return _ustrip.(values), _ustrip.(xs), _ustrip.(ys) # Convert to preferred then and strip the unit -end # function _preprocess - -_postprocess(eos, args...) = eos -function _postprocess(eos, trial_eos::EOSParameters{<:AbstractQuantity}) - T = constructorof(typeof(trial_eos)) # Get the `UnionAll` type - original_units = unit.(fieldvalues(trial_eos)) # Keep a record of `eos`'s units - return T(( - x * _upreferred(dimension(u)) |> u for - (x, u) in zip(fieldvalues(eos), original_units) - )...) # Convert back to original `eos`'s units -end # function _postprocess - -_ustrip(quantity) = _ustrip(_upreferred(dimension(quantity)), quantity) -_ustrip(unit, quantity) = ustrip(unit, quantity) -_ustrip(::Int, quantity) = ustrip(quantity) - -_upreferred(::typeof(dimension(u"1"))) = 1 -_upreferred(::typeof(dimension(u"J"))) = u"eV" -_upreferred(::typeof(dimension(u"m^3"))) = u"angstrom^3" -_upreferred(::typeof(dimension(u"Pa"))) = u"eV/angstrom^3" -_upreferred(::typeof(dimension(u"1/Pa"))) = u"angstrom^3/eV" -_upreferred(::typeof(dimension(u"1/Pa^2"))) = u"angstrom^6/eV^2" - -Base.float(eos::EOSParameters) = - constructorof(typeof(eos))(map(float, fieldvalues(eos))...) -Base.float(eos::PolynomialEOS) = - constructorof(typeof(eos))(float(eos.v0), float.(eos.p0), float(eos.e0)) - -end # module Fitting From 2b606d1b044a59a7e50729c432833dddb17da7b1 Mon Sep 17 00:00:00 2001 From: Reno <25192197+singularitti@users.noreply.github.com> Date: Fri, 11 Jun 2021 04:11:21 -0400 Subject: [PATCH 03/10] Remove scripts/findvolume.jl --- scripts/findvolume.jl | 21 --------------------- 1 file changed, 21 deletions(-) delete mode 100644 scripts/findvolume.jl diff --git a/scripts/findvolume.jl b/scripts/findvolume.jl deleted file mode 100644 index aaa694c..0000000 --- a/scripts/findvolume.jl +++ /dev/null @@ -1,21 +0,0 @@ -# This file plots the `findvolume.png` in docs -using Unitful, UnitfulAtomic, Plots -using EquationsOfState.Collections, EquationsOfState.Find - -plotlyjs() - -pressures = collect(0:20:200) .* u"GPa" -eos = BirchMurnaghan3rd(167 * u"angstrom^3", 2600 * u"kbar", 4.0) -volumes = map(pressures) do p - findvolume(eos(Pressure()), p, (eps(1.0 * u"bohr^3"), eos.v0 * 1.3)) -end -plot(ustrip.(volumes), ustrip.(pressures), label = "pressures") -scatter!( - ustrip.(volumes), - ustrip.(u"GPa", eos(Pressure()).(volumes)), - label = "P(V)", - dpi = 400, -) -xlabel!("volume (angstrom³)") -ylabel!("pressure (GPa)") -savefig("docs/src/assets/findvolume.png") From 23c039354fd85baced385310841fe79171fac4cb Mon Sep 17 00:00:00 2001 From: Reno <25192197+singularitti@users.noreply.github.com> Date: Fri, 11 Jun 2021 04:11:49 -0400 Subject: [PATCH 04/10] Remove docs --- docs/Project.toml | 1 + docs/make.jl | 14 +- docs/src/api/Collections.md | 282 --------------------------------- docs/src/api/Find.md | 102 ------------ docs/src/api/Fitting.md | 121 -------------- docs/src/assets/findvolume.png | Bin 29158 -> 0 bytes docs/src/assets/logo.png | Bin 741548 -> 0 bytes docs/src/faq.md | 40 ----- docs/src/index.md | 37 +---- docs/src/installation.md | 76 --------- docs/src/interoperability.md | 65 -------- docs/src/portability.md | 66 -------- 12 files changed, 5 insertions(+), 799 deletions(-) delete mode 100644 docs/src/api/Collections.md delete mode 100644 docs/src/api/Find.md delete mode 100644 docs/src/api/Fitting.md delete mode 100644 docs/src/assets/findvolume.png delete mode 100644 docs/src/assets/logo.png delete mode 100644 docs/src/faq.md delete mode 100644 docs/src/installation.md delete mode 100644 docs/src/interoperability.md delete mode 100644 docs/src/portability.md diff --git a/docs/Project.toml b/docs/Project.toml index dfa65cd..828b43a 100644 --- a/docs/Project.toml +++ b/docs/Project.toml @@ -1,2 +1,3 @@ [deps] Documenter = "e30172f5-a6a5-5a46-863b-614d45cd2de4" +EquationsOfState = "270772aa-d4fb-471f-b535-6d26c865edf1" diff --git a/docs/make.jl b/docs/make.jl index 6d84280..f0ad3fe 100644 --- a/docs/make.jl +++ b/docs/make.jl @@ -1,11 +1,12 @@ using EquationsOfState using Documenter -DocMeta.setdocmeta!(EquationsOfState, :DocTestSetup, :(using EquationsOfState.Collections, Unitful, UnitfulAtomic); recursive=true) +DocMeta.setdocmeta!(EquationsOfState, :DocTestSetup, :(using EquationsOfState); recursive=true) + makedocs(; modules=[EquationsOfState], authors="Qi Zhang ", - repo="https://github.com/MineralsCloud/EquationsOfState.jl/blob/{commit}{path}#L{line}", + repo="https://github.com/MineralsCloud/EquationsOfState.jl/blob/{commit}{path}#{line}", sitename="EquationsOfState.jl", format=Documenter.HTML(; prettyurls=get(ENV, "CI", "false") == "true", @@ -14,15 +15,6 @@ makedocs(; ), pages=[ "Home" => "index.md", - "Installation" => "installation.md", - "Manual" => [ - "Collections" => "api/Collections.md", - "Fitting" => "api/Fitting.md", - "Find volume" => "api/Find.md", - "Portability" => "portability.md", - "Interoperability" => "interoperability.md", - ], - "FAQ" => "faq.md", ], ) diff --git a/docs/src/api/Collections.md b/docs/src/api/Collections.md deleted file mode 100644 index 778c999..0000000 --- a/docs/src/api/Collections.md +++ /dev/null @@ -1,282 +0,0 @@ -# Collections - -```@meta -CurrentModule = EquationsOfState.Collections -``` - -The current `EquationOfState`s contain - -``` -EquationOfState -├─ AntonSchmidt -├─ BreenanStacey -├─ FiniteStrainEOS -│ ├─ BirchMurnaghan2nd -│ ├─ BirchMurnaghan3rd -│ ├─ BirchMurnaghan4th -│ ├─ BirchMurnaghan5th -│ ├─ PoirierTarantola2nd -│ ├─ PoirierTarantola3rd -│ ├─ PoirierTarantola4th -│ └─ PoirierTarantola5th -├─ Murnaghan -├─ PolynomialEOS -├─ Shanker -└─ Vinet -``` - -## Usage - -### Construct an `EquationOfState` - -We will use `BirchMurnaghan3rd` as an example. - -A `BirchMurnaghan3rd` can be constructed from scratch, as shown above. It can -also be constructed from an existing `BirchMurnaghan3rd`, with -[`Setfield.jl`](https://github.com/jw3126/Setfield.jl) -[`@set!`](https://jw3126.github.io/Setfield.jl/stable/#Setfield.@set!-Tuple{Any}) -macro: - -```julia -julia> using Setfield - -julia> eos = Murnaghan(1, 2, 3.0) -Murnaghan{Float64}(1.0, 2.0, 3.0, 0.0) - -julia> @set! eos.v0 = 4 -Murnaghan{Float64}(4.0, 2.0, 3.0, 0.0) - -julia> eos -Murnaghan{Float64}(4.0, 2.0, 3.0, 0.0) -``` - -To modify multiple fields (say, `:v0`, `:b′0`, `:b′′0`, `:e0`) at a time, use -[`@batchlens`](https://tkf.github.io/Kaleido.jl/stable/#Kaleido.@batchlens) from -[`Kaleido.jl`](https://github.com/tkf/Kaleido.jl): - -```julia -julia> using Setfield, Kaleido - -julia> lens = @batchlens(begin - _.v0 - _.b′0 - _.b′′0 - _.e0 - end) -IndexBatchLens(:v0, :b′0, :b′′0, :e0) - -julia> eos = BirchMurnaghan4th(1, 2.0, 3, 4) -BirchMurnaghan4th{Float64}(1.0, 2.0, 3.0, 4.0, 0.0) - -julia> set(eos, lens, (5, 6, 7, 8)) -BirchMurnaghan4th{Float64}(5.0, 2.0, 6.0, 7.0, 8.0) -``` - -Users can access `BirchMurnaghan3rd`'s elements by "dot notation": - -```julia -julia> eos = BirchMurnaghan3rd(1, 2, 3, 4.0) -4-element BirchMurnaghan3rd{Float64}: - 1.0 - 2.0 - 3.0 - 4.0 - -julia> eos.v0 -1.0 -``` - -### Calculate energy on an `EquationOfState` - -The $E(V)$ relation of equations of state are listed as below: - -1. `Murnaghan`: - - ```math - E(V) = E_{0}+K_{0} V_{0}\left[\frac{1}{K_{0}^{\prime}\left(K_{0}^{\prime}-1\right)}\left(\frac{V}{V_{0}}\right)^{1-K_{0}^{\prime}}+\frac{1}{K_{0}^{\prime}} \frac{V}{V_{0}}-\frac{1}{K_{0}^{\prime}-1}\right]. - ``` - -2. `BirchMurnaghan2nd`: - - ```math - E(V) = E_{0} + \frac{9}{8} B_{0} V_{0} \left(\left( V / V_0 \right)^{-2 / 3}-1\right)^{2}. - ``` - -3. `BirchMurnaghan3rd`: - - ```math - E(V) = E_{0}+\frac{9}{16} V_{0} B_{0} \frac{\left(x^{2 / 3}-1\right)^{2}}{x^{7 / 3}}\left\{x^{1 / 3}\left(B_{0}^{\prime}-4\right)-x\left(B_{0}^{\prime}-6\right)\right\}. - ``` - - where `x = V / V_0`, and - `f = \frac{ 1 }{ 2 } \bigg[ \bigg( \frac{ V_0 }{ V } \bigg)^{2/3} - 1 \bigg]`. - -4. `BirchMurnaghan4th`: - - ```math - E(V) = E_{0}+\frac{3}{8} V_{0} B_{0} f^{2}\left[\left(9 H-63 B_{0}^{\prime}+143\right) f^{2}+12\left(B_{0}^{\prime}-4\right) f+12\right]. - ``` - - where `H = B_0 B_0'' + (B_0')^2`. - -5. `PoirierTarantola2nd`: - - ```math - E(V) = E_{0}+\frac{1}{2} B_{0} V_{0} \ln ^{2} x. - ``` - -6. `PoirierTarantola3rd`: - - ```math - E(V) = E_{0}+\frac{1}{6} B_{0} V_{0} \ln ^{2} x\left[\left(B_{0}^{\prime}+2\right) \ln x+3\right]. - ``` - -7. `PoirierTarantola4th`: - - ```math - E(V) = E_{0}+\frac{1}{24} B_{0} V_{0} \ln ^{2} x\left\{\left(H+3 B_{0}^{\prime}+3\right) \ln ^{2} x\right. \left.+4\left(B_{0}^{\prime}+2\right) \ln x+12\right\}. - ``` - - where `H = B_0 B_0'' + (B_0')^2`. - -8. `Vinet`: - - ```math - E(V) = E_{0}+\frac{9}{16} V_{0} B_{0} \frac{\left(x^{2 / 3}-1\right)^{2}}{x^{7 / 3}}\left\{x^{1 / 3}\left(B_{0}^{\prime}-4\right)-x\left(B_{0}^{\prime}-6\right)\right\}. - ``` - -9. `AntonSchmidt`: - - ```math - E(V)=\frac{\beta V_{0}}{n+1}\left(\frac{V}{V_{0}}\right)^{n+1}\left[\ln \left(\frac{V}{V_{0}}\right)-\frac{1}{n+1}\right]+E_{\infty}. - ``` - -### Calculate pressure on an `EquationOfState` - -The $P(V)$ relation of equations of state are listed as below: - -1. `Murnaghan`: - - ```math - P(V) = \frac{B_{0}}{B_{0}^{\prime}}\left[\left(\frac{V_{0}}{V}\right)^{B_{0}^{\prime}}-1\right]. - ``` - -2. `BirchMurnaghan2nd`: - - ```math - P(V) = \frac{3}{2} B_{0}\left(x^{-7 / 3}-x^{-5 / 3}\right). - ``` - -3. `BirchMurnaghan3rd`: - - ```math - P(V) = \frac{3}{8} B_{0} \frac{x^{2 / 3}-1}{x^{10 / 3}}\left\{3 B_{0}^{\prime} x-16 x-3 x^{1 / 3}\left(B_{0}^{\prime}-4\right)\right\}. - ``` - -4. `BirchMurnaghan4th`: - - ```math - P(V) = \frac{1}{2} B_{0}(2 f+1)^{5 / 2}\left\{\left(9 H-63 B_{0}^{\prime}+143\right) f^{2}\right.\left.+9\left(B_{0}^{\prime}-4\right) f+6\right\}. - ``` - -5. `PoirierTarantola2nd`: - - ```math - P(V) = -\frac{B_{0}}{x} \ln x. - ``` - -6. `PoirierTarantola3rd`: - - ```math - P(V) = -\frac{B_{0} \ln x}{2 x}\left[\left(B_{0}^{\prime}+2\right) \ln x+2\right]. - ``` - -7. `PoirierTarantola4th`: - - ```math - P(V) = -\frac{B_{0} \ln x}{6 x}\left\{\left(H+3 B_{0}^{\prime}+3\right) \ln ^{2} x+3\left(B_{0}^{\prime}+6\right) \ln x+6\right\}. - ``` - -8. `Vinet`: - - ```math - P(V) = 3 B_{0} \frac{1-\eta}{\eta^{2}} \exp \left\{-\frac{3}{2}\left(B_{0}^{\prime}-1\right)(\eta-1)\right\}. - ``` - -9. `AntonSchmidt`: - - ```math - P(V) = -\beta\left(\frac{V}{V_{0}}\right)^{n} \ln \left(\frac{V}{V_{0}}\right). - ``` - -### Calculate bulk modulus on an `EquationOfState` - -The $B(V)$ relation of equations of state are listed as below: - -1. `BirchMurnaghan2nd`: - - ```math - B(V) = B_{0}(7 f+1)(2 f+1)^{5 / 2}. - ``` - -2. `BirchMurnaghan3rd`: - - ```math - B(V) = \frac{B_{0}}{8 x^{10 / 3}}\left\{x^{5 / 3}\left(15 B_{0}^{\prime}-80\right)-x\left(42 B_{0}^{\prime}-196\right)\right.\left.+27 x^{1 / 3}\left(B_{0}^{\prime}-4\right)\right\}. - ``` - -3. `BirchMurnaghan4th`: - - ```math - B(V) = \frac{1}{6} B_{0}(2 f+1)^{5 / 2}\left\{\left(99 H-693 B_{0}^{\prime}+1573\right) f^{3}\right.\left.+\left(27 H-108 B_{0}^{\prime}+105\right) f^{2}+6\left(3 B_{0}^{\prime}-5\right) f+6\right\}. - ``` - -4. `PoirierTarantola2nd`: - - ```math - B(V) = \frac{B_{0}}{x}(1-\ln x). - ``` - -5. `PoirierTarantola3rd`: - - ```math - B(V) = -\frac{B_{0}}{2 x}\left[\left(B_{0}^{\prime}+2\right) \ln x(\ln x-1)-2\right]. - ``` - -6. `PoirierTarantola4th`: - - ```math - B(V) = -\frac{B_{0}}{6 x}\left\{\left(H+3 B_{0}^{\prime}+3\right) \ln ^{3} x-3\left(H+2 B_{0}^{\prime}+1\right) \ln ^{2} x\right.\left.-6\left(B_{0}^{\prime}+1\right) \ln x-6\right\}. - ``` - -7. `Vinet`: - - ```math - B(V) = -\frac{B_{0}}{2 \eta^{2}}\left[3 \eta(\eta-1)\left(B_{0}^{\prime}-1\right)+2(\eta-2)\right]\times \exp \left\{-\frac{3}{2}\left(B_{0}^{\prime}-1\right)(\eta-1)\right\}. - ``` - -8. `AntonSchmidt`: - - ```math - B(V) = \beta\left(\frac{V}{V_{0}}\right)^{n}\left[1+n \ln \frac{V}{V_{0}}\right]. - ``` - -## Public interfaces - -```@docs -Energy -Pressure -BulkModulus -EquationOfState -FiniteStrainEOS -Murnaghan -BirchMurnaghan2nd -BirchMurnaghan3rd -BirchMurnaghan4th -BirchMurnaghan5th -PoirierTarantola2nd -PoirierTarantola3rd -PoirierTarantola4th -PoirierTarantola5th -Vinet -``` diff --git a/docs/src/api/Find.md b/docs/src/api/Find.md deleted file mode 100644 index 2b4d36f..0000000 --- a/docs/src/api/Find.md +++ /dev/null @@ -1,102 +0,0 @@ -# Find - -```@meta -CurrentModule = EquationsOfState.Find -``` - -This module contains a function `findvolume`, which is used to find an -approximate volume at a given pressure, energy, or bulk modulus based on an -equation of state. A result is not always guaranteed, especially when the -equation of state is not a monotonic function of volume. However, according to -experience, `P(V)` relation is usually a monotonic function. So we suggest using -`Pressure` to find the corresponding volume. - -## Usage - -```julia -julia> using EquationsOfState.Collections, EquationsOfState.Find, Unitful, UnitfulAtomic - -julia> pressures = collect(0:20:200) .* u"GPa"; - -julia> eos = BirchMurnaghan3rd(167u"angstrom^3", 2600u"kbar", 4.0); - -julia> volumes = map(pressures) do p - findvolume(eos(Pressure()), p, (eps() * u"bohr^3", eos.v0 * 1.3)) - end -[...] -11-element Array{Quantity{Float64,𝐋^3,Unitful.FreeUnits{(Å^3,),𝐋^3,nothing}},1}: - 167.0 Å^3 - 156.14036210727835 Å^3 - 147.99803635986564 Å^3 - 141.51093713795865 Å^3 - 136.13864615965332 Å^3 - 131.56784031939347 Å^3 - 127.60046278645824 Å^3 - 124.10332447387113 Å^3 - 120.98257680606459 Å^3 - 118.16962836248427 Å^3 - 115.61284838696814 Å^3 -``` - -Here we let the algorithm choose the bisection root-finding method to find the -`volumes` corresponding to `pressures`. - -A figure is plotted below to verify our results, and it fits very well. - -![findvolume](assets/findvolume.png) - -## Public interfaces - -```@autodocs -Modules = [Find] -Order = [:type, :function] -``` - -All available `method`s are the leaves of the tree below (Remember to add a `Roots.` prefix): - -``` -AbstractUnivariateZeroMethod -├─ AbstractBracketing -│ ├─ AbstractAlefeldPotraShi -│ │ ├─ A42 -│ │ └─ AlefeldPotraShi -│ ├─ AbstractBisection -│ │ ├─ Bisection -│ │ ├─ FalsePosition -│ │ └─ BisectionExact -│ └─ Brent -├─ AbstractHalleyLikeMethod -│ ├─ Halley -│ └─ Schroder -├─ AbstractNewtonLikeMethod -│ └─ Newton -└─ AbstractNonBracketing - └─ AbstractSecant - ├─ Order0 - ├─ Order16 - ├─ Order2 - ├─ Order5 - ├─ Order8 - ├─ Esser - ├─ King - ├─ KumarSinghAkanksha - ├─ Order1B - ├─ Order2B - ├─ Secant - ├─ Steffensen - ├─ Thukral16 - └─ Thukral8 -``` - -The usage is like - -```julia -findvolume(eos(prop), y, (3, 4)) # Try all possible methods -findvolume(eos(prop), y, (3, 4), Order1()) # Specify two starting points for secant method -findvolume(eos(prop), y, 3.0, Order2()) # Use Steffensen method -findvolume(eos(prop), y, big(3.0), Order16()) # Rapid convergence -findvolume(eos(prop), y, (3, 4), Roots.A42()) # Fewer function calls than Bisection(), in this case -findvolume(eos(prop), y, (3, 4), FalsePosition(8)) # 1 of 12 possible algorithms for false position -findvolume(eos(prop), y, 3.0, Roots.Newton()) # Use Newton's method -findvolume(eos(prop), y, 3.0, Roots.Halley()) # Use Halley's method -``` diff --git a/docs/src/api/Fitting.md b/docs/src/api/Fitting.md deleted file mode 100644 index 4d10d1d..0000000 --- a/docs/src/api/Fitting.md +++ /dev/null @@ -1,121 +0,0 @@ -# Nonlinear fitting - -```@meta -CurrentModule = EquationsOfState.Fitting -``` - -From Ref. 1, - -> The equations of state depend nonlinearly of a collection of parameters, -> $E_0$, $V_0$, $B_0$, $B_0'$, ..., that represent physical properties of the -> solid at equilibrium and can, in principle, be obtained expermentally by -> independent methods. The use of a given analytical EOS may have significant -> influence on the results obtained, particularly because the parameters are far -> from being independent. The number of parameters has to be considered in -> comparing the goodness of fit of functional forms with different analytical -> flexibility. The possibility of using too many parameters, beyond what is -> physically justified by the information contained in the experimental data, is -> a serious aspect that deserves consideration. - -In [`EquationsOfState`](https://github.com/MineralsCloud/EquationsOfState.jl), -the nonlinear fitting is currently implemented by -[`LsqFit`](https://github.com/JuliaNLSolvers/LsqFit.jl), a small library that -provides basic least-squares fitting in pure Julia. It only utilizes the -_Levenberg-Marquardt algorithm_ for non-linear fitting. See its -[documentation](https://github.com/JuliaNLSolvers/LsqFit.jl/blob/master/README.md) -for more information. - -## Usage - -We provide API `nonlinfit` currently. - -```julia -using EquationsOfState.Collections -using EquationsOfState.Fitting - -volumes = [ - 25.987454833, - 26.9045702104, - 27.8430241908, - 28.8029649591, - 29.7848370694, - 30.7887887064, - 31.814968055, - 32.8638196693, - 33.9353435494, - 35.0299842495, - 36.1477417695, - 37.2892088485, - 38.4543854865, - 39.6437162376, - 40.857201102, - 42.095136449, - 43.3579668329, - 44.6456922537, - 45.9587572656, - 47.2973100535, - 48.6614988019, - 50.0517680652, - 51.4682660281, - 52.9112890601, - 54.3808371612, - 55.8775030703, - 57.4014349722, - 58.9526328669, -]; -energies = [ - -7.63622156576, - -8.16831294894, - -8.63871612686, - -9.05181213218, - -9.41170988374, - -9.72238224345, - -9.98744832526, - -10.210309552, - -10.3943401353, - -10.5427238068, - -10.6584266073, - -10.7442240979, - -10.8027285713, - -10.8363890521, - -10.8474912964, - -10.838157792, - -10.8103477586, - -10.7659387815, - -10.7066179666, - -10.6339907853, - -10.5495538639, - -10.4546677714, - -10.3506386542, - -10.2386366017, - -10.1197772808, - -9.99504030111, - -9.86535084973, - -9.73155247952, -]; - -julia> nonlinfit(BirchMurnaghan3rd(40, 0.5, 4, 0)(Energy()), volumes, energies) -BirchMurnaghan3rd{Float64}(40.989265727925826, 0.5369258245608038, 4.1786442319302015, -10.842803908298968) - -julia> nonlinfit(Murnaghan(41, 0.5, 4, 0)(Energy()), volumes, energies) -Murnaghan{Float64}(41.13757924894751, 0.5144967655882123, 3.912386317519504, -10.836794511015869) - -julia> nonlinfit(PoirierTarantola3rd(41, 0.5, 4, 0)(Energy()), volumes, energies) -PoirierTarantola3rd{Float64}(40.86770643567383, 0.5667729960008705, 4.331688934942696, -10.851486685029547) - -julia> nonlinfit(Vinet(41, 0.5, 4, 0)(Energy()), volumes, energies) -Vinet{Float64}(40.91687567368755, 0.5493839427734198, 4.30519294991197, -10.846160810968053) -``` - -Then 4 different equations of state will be fitted. - -## Public interfaces - -```@autodocs -Modules = [Fitting] -Order = [:type, :function] -``` - -## References - -1. [A. Otero-De-La-Roza, V. 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zjAL(DdtI9QI%EGyv`_8_yW1;arE(qjMKYU($i1FU5%XT}M^eXnzy%%B8(FCxReO - -# To be deprecated: This package will be replaced by [`EquationsOfStateOfSolids.jl`](https://github.com/MineralsCloud/EquationsOfStateOfSolids.jl)! - -# EquationsOfState.jl +# EquationsOfState +[![Stable](https://img.shields.io/badge/docs-stable-blue.svg)](https://MineralsCloud.github.io/EquationsOfState.jl/stable) +[![Dev](https://img.shields.io/badge/docs-dev-blue.svg)](https://MineralsCloud.github.io/EquationsOfState.jl/dev) [![Build Status](https://github.com/MineralsCloud/EquationsOfState.jl/workflows/CI/badge.svg)](https://github.com/MineralsCloud/EquationsOfState.jl/actions) -[![Build Status](https://travis-ci.com/MineralsCloud/EquationsOfState.jl.svg?branch=master)](https://travis-ci.com/MineralsCloud/EquationsOfState.jl) -[![Build Status](https://ci.appveyor.com/api/projects/status/mqfsm1ssxergkmec?svg=true)](https://ci.appveyor.com/project/singularitti/EquationsOfState-jl) +[![Build Status](https://ci.appveyor.com/api/projects/status/github/MineralsCloud/EquationsOfState.jl?svg=true)](https://ci.appveyor.com/project/MineralsCloud/EquationsOfState-jl) [![Build Status](https://cloud.drone.io/api/badges/MineralsCloud/EquationsOfState.jl/status.svg)](https://cloud.drone.io/MineralsCloud/EquationsOfState.jl) [![Build Status](https://api.cirrus-ci.com/github/MineralsCloud/EquationsOfState.jl.svg)](https://cirrus-ci.com/github/MineralsCloud/EquationsOfState.jl) [![Coverage](https://codecov.io/gh/MineralsCloud/EquationsOfState.jl/branch/master/graph/badge.svg)](https://codecov.io/gh/MineralsCloud/EquationsOfState.jl) -[![Coverage](https://coveralls.io/repos/github/MineralsCloud/EquationsOfState.jl/badge.svg?branch=master)](https://coveralls.io/github/MineralsCloud/EquationsOfState.jl?branch=master) -[![Stable](https://img.shields.io/badge/docs-stable-blue.svg)](https://MineralsCloud.github.io/EquationsOfState.jl/stable) -[![Dev](https://img.shields.io/badge/docs-dev-blue.svg)](https://MineralsCloud.github.io/EquationsOfState.jl/dev) -[![Code Style: Blue](https://img.shields.io/badge/code%20style-blue-4495d1.svg)](https://github.com/invenia/BlueStyle) - -This package implements some _equations of state_ (EOS) of solids which are -useful in research. It currently includes: - -1. `Murnaghan` EOS -2. Birch–Murnaghan EOS family: - 1. `BirchMurnaghan2nd` - 2. `BirchMurnaghan3rd` - 3. `BirchMurnaghan4th` - 4. `BirchMurnaghan5th` -3. `Vinet` EOS -4. Poirier–Tarantola EOS family: - 1. `PoirierTarantola2nd` - 2. `PoirierTarantola3rd` - 3. `PoirierTarantola4th` - 4. `PoirierTarantola5th` -5. `AntonSchmidt` EOS (experimental) -6. `BreenanStacey` EOS (experimental) - -The formulae are referenced from Ref. 1. - -This package also includes linear and nonlinear fitting methods, also referenced -from Ref. 1. - -See its -[documentation](https://mineralscloud.github.io/EquationsOfState.jl/stable/). - -## Compatibility - -- [Julia version: `v1.0.0` and above](https://julialang.org/downloads/) -- Dependencies: see `Project.toml` [`deps` field](Project.toml#L7-L14) and - [`compat` field](Project.toml#L16-L21) -- OS: macOS, Linux, and Windows - -## TODOs - -- [ ] Implement nonlinear fitting using - [CMPFit.jl](https://github.com/gcalderone/CMPFit.jl). - -## References -1. [A. Otero-De-La-Roza, V. Luaña, _Comput. Phys. Commun._ **182**, 1708–1720 (2011).](https://www.sciencedirect.com/science/article/pii/S0010465511001470) +Note: starting from version `v4.0.0`, we will move all the past functionalities to package +[`EquationsOfStateOfSolids.jl`](https://github.com/MineralsCloud/EquationsOfStateOfSolids.jl). +This package is only served as a "base" package or a high-level package for similar packages. +To use the previous functionalities, please use `EquationsOfStateOfSolids.jl`.

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zAv#d@gn(PJoqOV$hdF|lxBr<5{dpbqH7)vkuzBbymgZl1;@^Y6C*Xg;cp|C8n!5&^Jkn+7ysn*>;D2N|M+GA diff --git a/docs/src/faq.md b/docs/src/faq.md deleted file mode 100644 index 79acf3c..0000000 --- a/docs/src/faq.md +++ /dev/null @@ -1,40 +0,0 @@ -# FAQ - -## How to make a `Vector` from an `EquationOfState`? - -A suggested way is to use the -[`IterTools.fieldvalues` function](https://juliacollections.github.io/IterTools.jl/latest/index.html#IterTools.fieldvalues): - -```julia -julia> using IterTools - -julia> eos = BirchMurnaghan4th(1, 2.0, 3, 4) -BirchMurnaghan4th{Float64}(1.0, 2.0, 3.0, 4.0, 0.0) - -julia> collect(fieldvalues(eos)) -5-element Array{Float64,1}: - 1.0 - 2.0 - 3.0 - 4.0 - 0.0 -``` - -It is lazy and fast. - -Or to write a non-lazy version of `fieldvalues` manually: - -```julia -julia> fieldvalues(eos::EquationOfState) = [getfield(eos, i) for i in 1:nfields(eos)] -fieldvalues (generic function with 1 method) - -julia> fieldvalues(eos) -5-element Array{Float64,1}: - 1.0 - 2.0 - 3.0 - 4.0 - 0.0 -``` - -It is slower than `IterTools.fieldvalues`. Use it with care. diff --git a/docs/src/index.md b/docs/src/index.md index e60a28f..10081d2 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -4,44 +4,9 @@ CurrentModule = EquationsOfState # EquationsOfState -!!! note - - Starting from `v2.0.0`, `EquationsOfState.jl` has been rewritten. - The former behaviors of `EquationsOfState.jl` (`v1.1.4` and earlier) will be deprecated. - Please follow the latest documentation. - -## Package Features - -- Calculate energy, pressure, and bulk modulus of an `EquationOfState` on a (an) - volume (array of volumes). -- Fit an `EquationOfState` on a series of volumes using least-squares fitting - method. -- Fit an `EquationOfState` on a series of volumes linearly. -- Find the corresponding volume of an `EquationOfState` given an (a) energy, - pressure, and bulk modulus. -- Handle unit conversion automatically in the above features, take any unit. - -See the [Index](@ref main-index) for the complete list of documented functions -and types. - -## Manual Outline - -```@contents -Pages = [ - "api/Collections.md", - "api/Fitting.md", - "api/Find.md", - "portability.md", - "interoperability.md", - "faq.md", -] -Depth = 3 -``` - -### [Index](@id main-index) +Documentation for [EquationsOfState](https://github.com/MineralsCloud/EquationsOfState.jl). ```@index - ``` ```@autodocs diff --git a/docs/src/installation.md b/docs/src/installation.md deleted file mode 100644 index 5cd5277..0000000 --- a/docs/src/installation.md +++ /dev/null @@ -1,76 +0,0 @@ -# Installation - -```@contents -Pages = ["installation.md"] -Depth = 5 -``` - -To install this package, first, you need to install a `julia` executable from -[its official website](https://julialang.org/downloads/). Version `v1.0.0` and -above is required. This package may not work on `v0.7` and below. - -## Installing Julia - -### on macOS - -If you are using a Mac, and have [Homebrew](https://brew.sh) installed, open -`Terminal.app` and type: - -```shell -brew cask install julia -``` - -### on Linux - -On Linux, the best way to install Julia is to use the Generic Linux Binaries. The -[JILL](https://github.com/abelsiqueira/jill) script does this for you. Just run - -```shell -bash -ci "$(curl -fsSL https://raw.githubusercontent.com/abelsiqueira/jill/master/jill.sh)" -``` - -installs Julia into `$HOME/.local/bin`. This script also has a Python version, -[JILL.py](https://github.com/johnnychen94/jill.py). It can also be used on macOS. - -## Installing the package - -Now I am using [macOS](https://en.wikipedia.org/wiki/MacOS) as a standard -platform to explain the following steps: - -1. Open `Terminal.app`, and type `julia` to start a Julia session. - -2. Run - - ```julia - julia> using Pkg; Pkg.update() - - julia> Pkg.add("Unitful") - - julia> Pkg.add("UnitfulAtomic") - - julia> Pkg.add("EquationsOfState") - ``` - - and wait for its finish. - -3. Run - - ```julia - julia> using EquationsOfState.Collections, EquationsOfState.Find, EquationsOfState.Fitting, Unitful, UnitfulAtomic - ``` - - and have fun! - -4. While using, please keep this Julia session alive. Restarting may recompile - the package and cost some time. - -## Reinstall - -1. In the same Julia session, run - - ```julia - julia> Pkg.rm("EquationsOfState"); Pkg.gc() - ``` - -2. Press `ctrl+d` to quit the current session. Start a new Julia session and - repeat the above steps. diff --git a/docs/src/interoperability.md b/docs/src/interoperability.md deleted file mode 100644 index 42101bc..0000000 --- a/docs/src/interoperability.md +++ /dev/null @@ -1,65 +0,0 @@ -# How to use `EquationsOfState` in Python? - -It may be attempting for [Pythonistas](https://en.wiktionary.org/wiki/Pythonista) -to use this package in Python, without -writing too much code. Luckily, Julia provides such a feature. - -1. First, install [`PyCall.jl`](https://github.com/JuliaPy/PyCall.jl), following their [instructions](https://github.com/JuliaPy/PyCall.jl/blob/master/README.md). Notice on macOS, that if you want to install Python from [`pyenv`](https://github.com/pyenv/pyenv), you may need to run - - ```shell - env PYTHON_CONFIGURE_OPTS="--enable-framework" pyenv install 3.6.9 - ``` - - in terminal to install your `python`, or else Julia will throw an - - ```julia - ImportError: No module named site - ``` - - See [this issue](https://github.com/JuliaPy/PyCall.jl/issues/122) and [another issue](https://github.com/JuliaPy/PyCall.jl/issues/597) for details. - -2. Install [`PyJulia`](https://pyjulia.readthedocs.io/en/stable/index.html) in Python. Please see [its official tutorial](https://pyjulia.readthedocs.io/en/stable/installation.html#step-2-install-pyjulia) for instructions. - -3. Open a (an) Python (IPython) session, start playing! - - ```python - In [1]: from julia import Unitful - - In [2]: from julia.EquationsOfState.Collections import * - - In [3]: from julia.EquationsOfState import * - - In [4]: Murnaghan(1, 2, 3.0, 4) - Out[4]: - - In [5]: result = nonlinfit( - ...: BirchMurnaghan3rd(1, 2, 3.0, 0)(Pressure()), - ...: [1, 2, 3, 4, 5], - ...: [5, 6, 9, 8, 7], - ...: ) - - In [6]: result.v0, result.b0, result.bp0 - Out[6]: (1.1024687826913997, 29.308616965851673, 12.689089874230556) - - In [7]: from julia import Main - - In [8]: volumes = Main.eval("data[:, 1] .* UnitfulAtomic.bohr^3") - - In [9]: energies = Main.eval("data[:, 2] .* UnitfulAtomic.Ry") - - In [10]: Main.eval("EquationsOfState.Fitting.nonlinfit(EquationsOfState.Collections.Murnaghan(224.445371 * UnitfulAtomic.bohr^3, 9.164446 * Unitful.GPa, 3.752432, -161.708856 * UnitfulAtomic.hartree)（EquationsOfState.Energy()), volumes, energies)") - Out[10]: - ``` - - where `data` is copied from Julia: - - ```python - In [1]: data = Main.eval(""" - ...: [ - ...: 159.9086 -323.4078898 - ⋮ ⋮ - ...: 319.8173 -323.4105393 - ...: ] - ...: """ - ...: ) - ``` diff --git a/docs/src/portability.md b/docs/src/portability.md deleted file mode 100644 index 4adf0cd..0000000 --- a/docs/src/portability.md +++ /dev/null @@ -1,66 +0,0 @@ -# How to make your data portable? - -After an equation-of-state-fitting, for instance, you want to save the returned -`EquationOfState` to share with a colleague or for future use. Julia provides -several ways to do this. Below I will list one recommended way: saving it to -a JLD format by [`JLD2.jl`](https://github.com/JuliaIO/JLD2.jl) package. - -> JLD is a specific "dialect" of HDF5, a cross-platform, multi-language data storage format most frequently used for scientific data. - -1. Install [`JLD2.jl`](https://github.com/JuliaIO/JLD2.jl) and - [`FileIO.jl`](https://github.com/JuliaIO/FileIO.jl) packages. - - ```julia - julia> using Pkg - - julia> Pkg.add("FileIO"); Pkg.add("JLD2") - ``` - -2. Create some `EquationOfState`s: - - ```julia - julia> using EquationsOfState.Collections, Unitful, UnitfulAtomic - - julia> m = Murnaghan(224.501825, 0.00060479524074699499, 3.723835, -323.417686) - Murnaghan{Float64}(224.501825, 0.000604795240746995, 3.723835, -323.417686) - - julia> bm = BirchMurnaghan3rd(224.4445656763778u"bohr^3", 9.194980249913018u"GPa", 3.7403684211716297, -161.70885710742223u"hartree") - BirchMurnaghan3rd{Quantity{Float64,D,U} where U where D}(224.4445656763778 a₀^3, 9.194980249913018 GPa, 3.7403684211716297, -161.70885710742223 Eₕ) - ``` - -3. Save them to file `"eos.jld2"`: - - ```julia - julia> using JLD2, FileIO - - julia> @save "/some/path/eos.jld2" m bm - ``` - -4. On another computer, or some days later, load them into REPL: - - ```julia - julia> using EquationsOfState.Collections, Unitful, UnitfulAtomic - - julia> @load "/some/path/eos.jld2" m bm - ``` - - Now variables `m` and `bm` represent the orginal `EquationOfState`s: - - ```julia - julia> m.b0 - 0.000604795240746995 - - julia> m.bp0 - 3.723835 - - julia> bm.v0 - 224.4445656763778 a₀^3 - - julia> bm.b0 - 9.194980249913018 GPa - ``` - -For more details on the JLD format, please refer to -[`JLD.jl`'s doc](https://github.com/JuliaIO/JLD.jl/blob/master/doc/jld.md), -[`JLD2.jl`'s doc](https://github.com/JuliaIO/JLD2.jl/blob/master/README.md) or -[this discussion](https://discourse.julialang.org/t/jld-jl-vs-jld2-jl/15287). From 88a3fafc55106f799ca958b5f3e45c21136441bb Mon Sep 17 00:00:00 2001 From: Reno <25192197+singularitti@users.noreply.github.com> Date: Fri, 11 Jun 2021 04:12:32 -0400 Subject: [PATCH 05/10] Remove GitHub things --- .github/ISSUE_TEMPLATE/bug_report.md | 36 ------------ .github/ISSUE_TEMPLATE/feature_request.md | 20 ------- .github/PULL_REQUEST_TEMPLATE.md | 23 -------- .github/workflows/CI.yml | 71 +++++++++++++++++++++++ .github/workflows/CompatHelper.yml | 11 ++-- .github/workflows/TagBot.yml | 8 ++- .github/workflows/benchmark.yml | 21 ------- .github/workflows/ci.yml | 53 ----------------- .github/workflows/format_check.yml | 41 ------------- .github/workflows/format_pr.yml | 37 ------------ 10 files changed, 82 insertions(+), 239 deletions(-) delete mode 100644 .github/ISSUE_TEMPLATE/bug_report.md delete mode 100644 .github/ISSUE_TEMPLATE/feature_request.md delete mode 100644 .github/PULL_REQUEST_TEMPLATE.md create mode 100644 .github/workflows/CI.yml delete mode 100644 .github/workflows/benchmark.yml delete mode 100644 .github/workflows/ci.yml delete mode 100644 .github/workflows/format_check.yml delete mode 100644 .github/workflows/format_pr.yml diff --git a/.github/ISSUE_TEMPLATE/bug_report.md b/.github/ISSUE_TEMPLATE/bug_report.md deleted file mode 100644 index 97c5c05..0000000 --- a/.github/ISSUE_TEMPLATE/bug_report.md +++ /dev/null @@ -1,36 +0,0 @@ ---- -name: Bug report -about: Create a report to help us improve -title: Update issue template -labels: '' -assignees: singularitti - ---- - -**Describe the bug** -A clear and concise description of what the bug is. - -**To Reproduce** -Steps to reproduce the behavior: -1. Go to '...' -2. Click on '....' -3. Scroll down to '....' -4. See error -5. Run code - ```julia - julia> using Pkg - ``` - -**Expected behavior** -A clear and concise description of what you expected to happen. - -**Screenshots** -If applicable, paste screenshots to help explain your problem. - -**Desktop (please complete the following information):** - - OS: [e.g. macOS 10.14.6] - - Julia version: [e.g. 1.0.4, 1.1.1] - - Package version: [e.g. 2.0.0] - -**Additional context** -Add any other context about the problem here. diff --git a/.github/ISSUE_TEMPLATE/feature_request.md b/.github/ISSUE_TEMPLATE/feature_request.md deleted file mode 100644 index bbcbbe7..0000000 --- a/.github/ISSUE_TEMPLATE/feature_request.md +++ /dev/null @@ -1,20 +0,0 @@ ---- -name: Feature request -about: Suggest an idea for this project -title: '' -labels: '' -assignees: '' - ---- - -**Is your feature request related to a problem? Please describe.** -A clear and concise description of what the problem is. Ex. I'm always frustrated when [...] - -**Describe the solution you'd like** -A clear and concise description of what you want to happen. - -**Describe alternatives you've considered** -A clear and concise description of any alternative solutions or features you've considered. - -**Additional context** -Add any other context or screenshots about the feature request here. diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md deleted file mode 100644 index 4aa196e..0000000 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ /dev/null @@ -1,23 +0,0 @@ -* **Please check if the PR fulfills these requirements** -- [ ] The commit message follows our guidelines -- [ ] Tests for the changes have been added (for bug fixes / features) -- [ ] Docs have been added / updated (for bug fixes / features) - - -* **What kind of change does this PR introduce?** (Bug fix, feature, docs update, ...) - - - -* **What is the current behavior?** (You can also link to an open issue here) - - - -* **What is the new behavior (if this is a feature change)?** - - - -* **Does this PR introduce a breaking change?** (What changes might users need to make in their application due to this PR?) - - - -* **Other information**: diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml new file mode 100644 index 0000000..afa13da --- /dev/null +++ b/.github/workflows/CI.yml @@ -0,0 +1,71 @@ +name: CI +on: + - push + - pull_request +jobs: + test: + name: Julia ${{ matrix.version }} - ${{ matrix.os }} - ${{ matrix.arch }} - ${{ github.event_name }} + runs-on: ${{ matrix.os }} + strategy: + fail-fast: false + matrix: + version: + - '1.0' + - '1.3' + - '1.4' + - '1.6' + os: + - ubuntu-latest + - macOS-latest + - windows-latest + arch: + - x64 + - x86 + exclude: + - os: macOS-latest + arch: x86 + steps: + - uses: actions/checkout@v2 + - uses: julia-actions/setup-julia@v1 + with: + version: ${{ matrix.version }} + arch: ${{ matrix.arch }} + - uses: actions/cache@v1 + env: + cache-name: cache-artifacts + with: + path: ~/.julia/artifacts + key: ${{ runner.os }}-test-${{ env.cache-name }}-${{ hashFiles('**/Project.toml') }} + restore-keys: | + ${{ runner.os }}-test-${{ env.cache-name }}- + ${{ runner.os }}-test- + ${{ runner.os }}- + - uses: julia-actions/julia-buildpkg@v1 + - uses: julia-actions/julia-runtest@v1 + - uses: julia-actions/julia-processcoverage@v1 + - uses: codecov/codecov-action@v1 + with: + file: lcov.info + docs: + name: Documentation + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v2 + - uses: julia-actions/setup-julia@v1 + with: + version: '1' + - run: | + julia --project=docs -e ' + using Pkg + Pkg.develop(PackageSpec(path=pwd())) + Pkg.instantiate()' + - run: | + julia --project=docs -e ' + using Documenter: DocMeta, doctest + using EquationsOfState + DocMeta.setdocmeta!(EquationsOfState, :DocTestSetup, :(using EquationsOfState); recursive=true) + doctest(EquationsOfState)' + - run: julia --project=docs docs/make.jl + env: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + DOCUMENTER_KEY: ${{ secrets.DOCUMENTER_KEY }} diff --git a/.github/workflows/CompatHelper.yml b/.github/workflows/CompatHelper.yml index e78623d..cba9134 100644 --- a/.github/workflows/CompatHelper.yml +++ b/.github/workflows/CompatHelper.yml @@ -1,17 +1,16 @@ name: CompatHelper on: schedule: - - cron: 0 * * * * + - cron: 0 0 * * * + workflow_dispatch: jobs: - build: + CompatHelper: runs-on: ubuntu-latest steps: - - uses: julia-actions/setup-julia@latest - with: - version: 1.2 - name: Pkg.add("CompatHelper") run: julia -e 'using Pkg; Pkg.add("CompatHelper")' - name: CompatHelper.main() - run: julia -e 'using CompatHelper; CompatHelper.main()' env: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + COMPATHELPER_PRIV: ${{ secrets.DOCUMENTER_KEY }} + run: julia -e 'using CompatHelper; CompatHelper.main()' diff --git a/.github/workflows/TagBot.yml b/.github/workflows/TagBot.yml index d77d3a0..f49313b 100644 --- a/.github/workflows/TagBot.yml +++ b/.github/workflows/TagBot.yml @@ -1,11 +1,15 @@ name: TagBot on: - schedule: - - cron: 0 * * * * + issue_comment: + types: + - created + workflow_dispatch: jobs: TagBot: + if: github.event_name == 'workflow_dispatch' || github.actor == 'JuliaTagBot' runs-on: ubuntu-latest steps: - uses: JuliaRegistries/TagBot@v1 with: token: ${{ secrets.GITHUB_TOKEN }} + ssh: ${{ secrets.DOCUMENTER_KEY }} diff --git a/.github/workflows/benchmark.yml b/.github/workflows/benchmark.yml deleted file mode 100644 index cc2b512..0000000 --- a/.github/workflows/benchmark.yml +++ /dev/null @@ -1,21 +0,0 @@ -name: Run benchmarks - -on: - pull_request: - -jobs: - Benchmark: - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v2 - - uses: julia-actions/setup-julia@latest - with: - version: 1.3 - - name: Install dependencies - run: julia -e 'using Pkg; pkg"add PkgBenchmark https://github.com/tkf/BenchmarkCI.jl"' - - name: Run benchmarks - run: julia -e "using BenchmarkCI; BenchmarkCI.judge()" - - name: Post results - run: julia -e "using BenchmarkCI; BenchmarkCI.postjudge()" - env: - GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml deleted file mode 100644 index 08590bd..0000000 --- a/.github/workflows/ci.yml +++ /dev/null @@ -1,53 +0,0 @@ -name: CI -on: - - push - - pull_request -jobs: - test: - name: Julia ${{ matrix.version }} - ${{ matrix.os }} - ${{ matrix.arch }} - runs-on: ${{ matrix.os }} - strategy: - matrix: - version: - - '1.0' - - '1.3' - - 'nightly' - os: - - ubuntu-latest - - macOS-latest - - windows-latest - arch: - - x64 - - x86 - exclude: - - os: macOS-latest - arch: x86 - steps: - - uses: actions/checkout@v2 - - uses: julia-actions/setup-julia@v1 - with: - version: ${{ matrix.version }} - arch: ${{ matrix.arch }} - - uses: julia-actions/julia-buildpkg@latest - - uses: julia-actions/julia-runtest@latest - - uses: julia-actions/julia-uploadcodecov@latest - env: - CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} - - uses: julia-actions/julia-uploadcoveralls@latest - env: - COVERALLS_TOKEN: ${{ secrets.COVERALLS_TOKEN }} - docs: - name: Documentation - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v2 - - uses: julia-actions/setup-julia@v1 - with: - version: '1.0' - - run: julia --project=docs -e ' - using Pkg; - Pkg.develop(PackageSpec(; path=pwd())); - Pkg.instantiate();' - - run: julia --project=docs docs/make.jl - env: - GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} diff --git a/.github/workflows/format_check.yml b/.github/workflows/format_check.yml deleted file mode 100644 index 6152310..0000000 --- a/.github/workflows/format_check.yml +++ /dev/null @@ -1,41 +0,0 @@ -name: format-check - -on: - push: - branches: - - 'master' - - 'release-' - tags: '*' - pull_request: - -jobs: - build: - runs-on: ${{ matrix.os }} - strategy: - matrix: - julia-version: [1.3.0] - julia-arch: [x86] - os: [ubuntu-latest] - steps: - - uses: julia-actions/setup-julia@latest - with: - version: ${{ matrix.julia-version }} - - - uses: actions/checkout@v1 - - name: Install JuliaFormatter and format - run: | - julia -e 'using Pkg; Pkg.add(PackageSpec(name="JuliaFormatter", version="0.1.40"))' - julia -e 'using JuliaFormatter; format(".", verbose=true)' - - name: Format check - run: | - julia -e ' - out = Cmd(`git diff --name-only`) |> read |> String - if out == "" - exit(0) - else - @error "Some files have not been formatted !!!" - write(stdout, out) - exit(1) - end' - - diff --git a/.github/workflows/format_pr.yml b/.github/workflows/format_pr.yml deleted file mode 100644 index 9af149b..0000000 --- a/.github/workflows/format_pr.yml +++ /dev/null @@ -1,37 +0,0 @@ -name: format-pr - -on: - schedule: - - cron: '0 0 * * *' -jobs: - build: - runs-on: ${{ matrix.os }} - strategy: - matrix: - julia-version: [1.3.0] - julia-arch: [x86] - os: [ubuntu-latest] - steps: - - uses: julia-actions/setup-julia@latest - with: - version: ${{ matrix.julia-version }} - - - uses: actions/checkout@v2 - - name: Install JuliaFormatter and format - run: | - julia -e 'import Pkg; Pkg.add("JuliaFormatter")' - julia -e 'using JuliaFormatter; format(".")' - - # https://github.com/marketplace/actions/create-pull-request - - name: Create Pull Request - uses: peter-evans/create-pull-request@v2 - with: - token: ${{ secrets.GITHUB_TOKEN }} - commit-message: Format .jl files - title: 'Automatic JuliaFormatter.jl run' - branch: auto-juliaformatter-pr - labels: formatting, automated pr, no changelog - - name: Check outputs - run: | - echo 'Pull Request Number - ${{ env.PULL_REQUEST_NUMBER }}' - echo 'Pull Request Number - ${{ steps.cpr.outputs.pr_number }}' From 6c7714d991ac4d81ba0c2652e46e964d9d4e64c3 Mon Sep 17 00:00:00 2001 From: Reno <25192197+singularitti@users.noreply.github.com> Date: Fri, 11 Jun 2021 04:14:56 -0400 Subject: [PATCH 06/10] Remove deps & compats in Project.toml --- Project.toml | 28 +--------------------------- 1 file changed, 1 insertion(+), 27 deletions(-) diff --git a/Project.toml b/Project.toml index 636e72a..93f31fa 100644 --- a/Project.toml +++ b/Project.toml @@ -3,37 +3,11 @@ uuid = "0438fec6-b81c-52d9-9651-d286848f50a8" authors = ["Qi Zhang "] version = "3.0.2" -[deps] -AutoHashEquals = "15f4f7f2-30c1-5605-9d31-71845cf9641f" -ConstructionBase = "187b0558-2788-49d3-abe0-74a17ed4e7c9" -IterTools = "c8e1da08-722c-5040-9ed9-7db0dc04731e" -LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e" -LsqFit = "2fda8390-95c7-5789-9bda-21331edee243" -PolynomialRoots = "3a141323-8675-5d76-9d11-e1df1406c778" -Polynomials = "f27b6e38-b328-58d1-80ce-0feddd5e7a45" -Roots = "f2b01f46-fcfa-551c-844a-d8ac1e96c665" -StaticArrays = "90137ffa-7385-5640-81b9-e52037218182" -Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d" - [compat] -AutoHashEquals = "0.2" -ConstructionBase = "1.0" -IterTools = "1.2" -LsqFit = "0.8, 0.9, 0.10, 0.11" -PolynomialRoots = "1.0" -Polynomials = "0.8, 1.0" -Roots = "0.8, 1.0" -StaticArrays = "0.12, 1.0" -Unitful = "0.18, 1.0" julia = "1" [extras] -CSV = "336ed68f-0bac-5ca0-87d4-7b16caf5d00b" -IterTools = "c8e1da08-722c-5040-9ed9-7db0dc04731e" -Roots = "f2b01f46-fcfa-551c-844a-d8ac1e96c665" Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40" -Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d" -UnitfulAtomic = "a7773ee8-282e-5fa2-be4e-bd808c38a91a" [targets] -test = ["Test", "Roots", "Unitful", "UnitfulAtomic", "IterTools", "CSV"] +test = ["Test"] From 6b1240ee6f3dcbba83da98bee7feb2b6ca63f37f Mon Sep 17 00:00:00 2001 From: Reno <25192197+singularitti@users.noreply.github.com> Date: Fri, 11 Jun 2021 04:15:09 -0400 Subject: [PATCH 07/10] Bump version to 4.0.0 --- Project.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Project.toml b/Project.toml index 93f31fa..735147c 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "EquationsOfState" uuid = "0438fec6-b81c-52d9-9651-d286848f50a8" authors = ["Qi Zhang "] -version = "3.0.2" +version = "4.0.0" [compat] julia = "1" From f719294ec5d86436d8112a7d9b9fc3be55067440 Mon Sep 17 00:00:00 2001 From: Reno <25192197+singularitti@users.noreply.github.com> Date: Fri, 11 Jun 2021 04:15:57 -0400 Subject: [PATCH 08/10] Update CI config --- .appveyor.yml | 7 ++++--- .cirrus.yml | 5 +++-- .drone.star | 4 ++-- .gitlab-ci.yml | 33 +++++++++++++++++++++++++++++++++ 4 files changed, 42 insertions(+), 7 deletions(-) create mode 100644 .gitlab-ci.yml diff --git a/.appveyor.yml b/.appveyor.yml index ecccca5..89a6142 100644 --- a/.appveyor.yml +++ b/.appveyor.yml @@ -3,12 +3,13 @@ environment: matrix: - julia_version: 1.0 - julia_version: 1.1 - - julia_version: 1.2 - - julia_version: 1.3 + - julia_version: 1.6 - julia_version: nightly platform: - - x86 - x64 + - x86 +cache: + - '%USERPROFILE%\.julia\artifacts' matrix: allow_failures: - julia_version: nightly diff --git a/.cirrus.yml b/.cirrus.yml index b3ff9a8..5c43af0 100644 --- a/.cirrus.yml +++ b/.cirrus.yml @@ -2,11 +2,12 @@ freebsd_instance: image: freebsd-12-1-release-amd64 task: name: FreeBSD + artifacts_cache: + folder: ~/.julia/artifacts env: matrix: - JULIA_VERSION: 1.0 - - JULIA_VERSION: 1.2 - - JULIA_VERSION: 1.3 + - JULIA_VERSION: 1.5 - JULIA_VERSION: nightly allow_failures: $JULIA_VERSION == 'nightly' install_script: diff --git a/.drone.star b/.drone.star index 2d15920..7fe3e06 100644 --- a/.drone.star +++ b/.drone.star @@ -1,7 +1,7 @@ def main(ctx): pipelines = [] - for arch in ["amd64"]: - for julia in ["1.0", "1.3"]: + for arch in ["amd64", "arm", "arm64"]: + for julia in ["1.0", "1.1", "1.2", "1.3", "1.4"]: pipelines.append(pipeline(arch, julia)) return pipelines diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml new file mode 100644 index 0000000..e06abc3 --- /dev/null +++ b/.gitlab-ci.yml @@ -0,0 +1,33 @@ +.script: + script: + - | + julia --project=@. -e ' + using Pkg + Pkg.build() + Pkg.test(coverage=true)' +.coverage: + coverage: /Test coverage (\d+\.\d+%)/ + after_script: + - | + julia -e ' + using Pkg + Pkg.add("Coverage") + using Coverage + c, t = get_summary(process_folder()) + using Printf + @printf "Test coverage %.2f%%\n" 100c / t' +Julia 1.0: + image: julia:1.0 + extends: + - .script + - .coverage +Julia 1.5: + image: julia:1.5 + extends: + - .script + - .coverage +Julia 1.6: + image: julia:1.6 + extends: + - .script + - .coverage From 4c47b5b215146a669bb027948b18809e16338ca2 Mon Sep 17 00:00:00 2001 From: Reno <25192197+singularitti@users.noreply.github.com> Date: Fri, 11 Jun 2021 04:19:54 -0400 Subject: [PATCH 09/10] Remove Travis CI config --- .travis.yml | 29 ----------------------------- 1 file changed, 29 deletions(-) delete mode 100644 .travis.yml diff --git a/.travis.yml b/.travis.yml deleted file mode 100644 index 3757a31..0000000 --- a/.travis.yml +++ /dev/null @@ -1,29 +0,0 @@ -# Documentation: http://docs.travis-ci.com/user/languages/julia -language: julia -notifications: - email: false -julia: - - 1.0 - - 1.3 - - nightly -os: - - linux - - osx - - windows -arch: - - x64 -jobs: - fast_finish: true - allow_failures: - - julia: nightly -after_success: - - julia -e ' - using Pkg; - Pkg.add("Coverage"); - using Coverage; - Codecov.submit(process_folder());' - - julia -e ' - using Pkg; - Pkg.add("Coverage"); - using Coverage; - Coveralls.submit(process_folder());' From 5c488aac6e4875fbdc62544136d195dca487f8ba Mon Sep 17 00:00:00 2001 From: Reno <25192197+singularitti@users.noreply.github.com> Date: Fri, 11 Jun 2021 04:21:13 -0400 Subject: [PATCH 10/10] Update README.md --- README.md | 62 +++++++------------------------------------------------ 1 file changed, 8 insertions(+), 54 deletions(-) diff --git a/README.md b/README.md index b860968..af04172 100644 --- a/README.md +++ b/README.md @@ -1,60 +1,14 @@ -